GENERAL INFO

Title: 000214056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128156
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12N2OS
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -932.141988755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8316 -0.6427 0.0235 1.9412

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6814 -76.8379 -86.9560 -1.4022 -0.1111 -0.1687

JOB |

Energies

Energy Value Units
SCF Done: -932.141990083 Eh
Zero-point correction 0.196724 Eh
Thermal correction to Energy 0.210613 Eh
Thermal correction to Enthalpy 0.211558 Eh
Thermal correction to Gibbs Free Energy 0.153671 Eh
Sum of electronic and zero-point Energies -931.945266 Eh
Sum of electronic and thermal Energies -931.931377 Eh
Sum of electronic and thermal Enthalpies -931.930432 Eh
Sum of electronic and thermal Free Energies -931.988319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8313 0.6441 -0.0007 1.9412

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7564 -76.8761 -86.9601 -1.2915 0.0042 0.0109

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