GENERAL INFO

Title: carbendazim_CONF6_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251567
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pla Terrada, Paula
Formula: C9H9N3O2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -663.325076372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2205 0.9904 -0.0001 3.3694

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7830 -81.1671 -84.4902 3.6305 0.0003 0.0001

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Energies

Energy Value Units
SCF Done: -663.325076372 Eh
Zero-point correction 0.177740 Eh
Thermal correction to Energy 0.189483 Eh
Thermal correction to Enthalpy 0.190427 Eh
Thermal correction to Gibbs Free Energy 0.139126 Eh
Sum of electronic and zero-point Energies -663.147336 Eh
Sum of electronic and thermal Energies -663.135594 Eh
Sum of electronic and thermal Enthalpies -663.134650 Eh
Sum of electronic and thermal Free Energies -663.185951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2205 0.9904 -0.0001 3.3694

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7830 -81.1671 -84.4902 3.6305 0.0003 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -663.325076372 Eh

Energy Value Units
HF -663.3250764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2205 0.9904 -0.0001 3.3694

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7829 -81.1671 -84.4902 3.6305 0.0003 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -663.325076372 Eh

Energy Value Units
HF -663.3250764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2205 0.9904 -0.0001 3.3694

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7829 -81.1671 -84.4902 3.6305 0.0003 0.0001

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

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Energies

Energy Value Units
SCF Done: -663.374221707 Eh

Energy Value Units
HF -663.3742217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2704 0.8710 -0.0001 3.3844

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3735 -80.9875 -84.0574 3.8418 0.0003 0.0001

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