GENERAL INFO

Title: Formetanate_CONF5_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388382
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C11H15N3O2
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: -743.149545542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3353 -1.8598 -0.0236 2.9854

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0557 -88.5991 -100.0432 -6.8310 -11.8318 0.8068

JOB |

Energies

Energy Value Units
SCF Done: -743.149545542 Eh
Zero-point correction 0.253192 Eh
Thermal correction to Energy 0.270057 Eh
Thermal correction to Enthalpy 0.271001 Eh
Thermal correction to Gibbs Free Energy 0.206180 Eh
Sum of electronic and zero-point Energies -742.896354 Eh
Sum of electronic and thermal Energies -742.879488 Eh
Sum of electronic and thermal Enthalpies -742.878544 Eh
Sum of electronic and thermal Free Energies -742.943366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3353 -1.8598 -0.0236 2.9854

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0557 -88.5991 -100.0432 -6.8310 -11.8318 0.8068

JOB |

Energies

Energy Value Units
SCF Done: -743.149545542 Eh

Energy Value Units
HF -743.1495455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3353 -1.8598 -0.0236 2.9854

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0557 -88.5991 -100.0432 -6.8310 -11.8318 0.8068

JOB |

Energies

Energy Value Units
SCF Done: -743.149545542 Eh

Energy Value Units
HF -743.1495455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3353 -1.8598 -0.0236 2.9854

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0557 -88.5991 -100.0432 -6.8310 -11.8318 0.8068

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -743.203016809 Eh

Energy Value Units
HF -743.2030168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3576 -1.8909 -0.0996 3.0238

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6153 -88.7713 -99.6319 -6.7369 -11.7782 0.7997

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