GENERAL INFO

Title: 000008765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8504
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 N 2 S 1
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: -971.194746657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0128 -4.3659 0.0125 4.3659

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7457 -91.8771 -92.5753 0.0595 -6.0438 -0.0127

JOB |

Energies

Energy Value Units
SCF Done: -971.194736418 Eh
Zero-point correction 0.211068 Eh
Thermal correction to Energy 0.225384 Eh
Thermal correction to Enthalpy 0.226329 Eh
Thermal correction to Gibbs Free Energy 0.167999 Eh
Sum of electronic and zero-point Energies -970.983668 Eh
Sum of electronic and thermal Energies -970.969352 Eh
Sum of electronic and thermal Enthalpies -970.968408 Eh
Sum of electronic and thermal Free Energies -971.026738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0145 -4.3659 0.0051 4.3659

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5113 -91.1687 -92.8101 -0.0697 -5.2754 0.0092

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