GENERAL INFO

Title: 000089575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57960
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 N 1 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: -914.732494094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4199 -0.7615 0.0000 0.8696

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7224 -81.3689 -93.6071 5.4955 0.0002 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -914.732530019 Eh
Zero-point correction 0.173503 Eh
Thermal correction to Energy 0.184625 Eh
Thermal correction to Enthalpy 0.185569 Eh
Thermal correction to Gibbs Free Energy 0.136245 Eh
Sum of electronic and zero-point Energies -914.559027 Eh
Sum of electronic and thermal Energies -914.547905 Eh
Sum of electronic and thermal Enthalpies -914.546961 Eh
Sum of electronic and thermal Free Energies -914.596285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3657 -0.7890 0.0000 0.8696

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8455 -82.3424 -93.6072 -4.7332 0.0003 -0.0006

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