GENERAL INFO

Title: carbendazim_CONF5_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251568
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: -663.325076367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2196 0.9904 0.0002 3.3685

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7865 -81.1677 -84.4899 -3.6315 0.0005 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -663.325076367 Eh
Zero-point correction 0.177741 Eh
Thermal correction to Energy 0.189484 Eh
Thermal correction to Enthalpy 0.190428 Eh
Thermal correction to Gibbs Free Energy 0.139124 Eh
Sum of electronic and zero-point Energies -663.147335 Eh
Sum of electronic and thermal Energies -663.135592 Eh
Sum of electronic and thermal Enthalpies -663.134648 Eh
Sum of electronic and thermal Free Energies -663.185953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2196 0.9904 0.0002 3.3685

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7865 -81.1677 -84.4899 -3.6315 0.0005 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -663.325076367 Eh

Energy Value Units
HF -663.3250764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2195 0.9904 0.0002 3.3684

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7864 -81.1677 -84.4899 -3.6315 0.0005 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -663.325076367 Eh

Energy Value Units
HF -663.3250764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2195 0.9904 0.0002 3.3684

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7864 -81.1677 -84.4899 -3.6315 0.0005 -0.0005

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -663.374223099 Eh

Energy Value Units
HF -663.3742231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2694 0.8711 0.0002 3.3835

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3769 -80.9881 -84.0572 -3.8428 0.0005 -0.0005

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