GENERAL INFO

Title: 000245300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148562
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12N2S
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: -971.172404235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2222 0.8073 0.0000 1.4647

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5737 -94.0090 -90.9846 6.5292 -0.0004 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -971.172402659 Eh
Zero-point correction 0.209679 Eh
Thermal correction to Energy 0.222700 Eh
Thermal correction to Enthalpy 0.223644 Eh
Thermal correction to Gibbs Free Energy 0.168383 Eh
Sum of electronic and zero-point Energies -970.962723 Eh
Sum of electronic and thermal Energies -970.949703 Eh
Sum of electronic and thermal Enthalpies -970.948759 Eh
Sum of electronic and thermal Free Energies -971.004019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2199 -0.8107 0.0000 1.4647

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4023 -93.9192 -90.9847 -6.3792 0.0003 0.0002

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