GENERAL INFO

Title: tricyclazole_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400217
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H7N3S
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: -909.762271889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6263 0.9815 -0.0004 6.6986

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6785 -72.6842 -85.5198 1.5329 0.0018 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -909.762271889 Eh
Zero-point correction 0.146616 Eh
Thermal correction to Energy 0.156462 Eh
Thermal correction to Enthalpy 0.157406 Eh
Thermal correction to Gibbs Free Energy 0.111193 Eh
Sum of electronic and zero-point Energies -909.615656 Eh
Sum of electronic and thermal Energies -909.605810 Eh
Sum of electronic and thermal Enthalpies -909.604866 Eh
Sum of electronic and thermal Free Energies -909.651079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6263 0.9815 -0.0004 6.6986

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6785 -72.6842 -85.5198 1.5329 0.0018 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -909.762271889 Eh

Energy Value Units
HF -909.7622719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6263 0.9815 -0.0004 6.6986

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6785 -72.6842 -85.5198 1.5329 0.0018 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -909.762271889 Eh

Energy Value Units
HF -909.7622719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6263 0.9815 -0.0004 6.6986

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6785 -72.6842 -85.5198 1.5329 0.0018 0.0000

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -909.809493204 Eh

Energy Value Units
HF -909.8094932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4263 0.9552 -0.0004 6.4969

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1289 -72.5696 -85.0662 1.6250 0.0017 0.0000

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