GENERAL INFO

Title: Formetanate_CONF8_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388380
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: -743.149300239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9010 -1.7031 -2.5262 4.2069

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9557 -88.4925 -99.7893 8.9404 4.5725 -0.2751

JOB |

Energies

Energy Value Units
SCF Done: -743.149300239 Eh
Zero-point correction 0.253187 Eh
Thermal correction to Energy 0.270052 Eh
Thermal correction to Enthalpy 0.270996 Eh
Thermal correction to Gibbs Free Energy 0.206292 Eh
Sum of electronic and zero-point Energies -742.896113 Eh
Sum of electronic and thermal Energies -742.879248 Eh
Sum of electronic and thermal Enthalpies -742.878304 Eh
Sum of electronic and thermal Free Energies -742.943008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9010 -1.7031 -2.5262 4.2069

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9557 -88.4926 -99.7893 8.9404 4.5725 -0.2751

JOB |

Energies

Energy Value Units
SCF Done: -743.149300239 Eh

Energy Value Units
HF -743.1493002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9010 -1.7031 -2.5262 4.2069

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9557 -88.4925 -99.7893 8.9404 4.5724 -0.2751

JOB |

Energies

Energy Value Units
SCF Done: -743.149300239 Eh

Energy Value Units
HF -743.1493002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9010 -1.7031 -2.5262 4.2069

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9557 -88.4925 -99.7893 8.9404 4.5724 -0.2751

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -743.202782924 Eh

Energy Value Units
HF -743.2027829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9154 -1.7482 -2.5061 4.2233

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6297 -88.6743 -99.3193 8.7929 4.7737 -0.1978

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