GENERAL INFO

Title: 000149795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 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: -1052.12568766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0347 -1.4948 0.0018 1.4952

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5537 -99.8839 -119.8601 2.1219 0.0006 -0.0088

JOB |

Energies

Energy Value Units
SCF Done: -1052.12568884 Eh
Zero-point correction 0.232195 Eh
Thermal correction to Energy 0.244983 Eh
Thermal correction to Enthalpy 0.245927 Eh
Thermal correction to Gibbs Free Energy 0.193455 Eh
Sum of electronic and zero-point Energies -1051.893494 Eh
Sum of electronic and thermal Energies -1051.880706 Eh
Sum of electronic and thermal Enthalpies -1051.879762 Eh
Sum of electronic and thermal Free Energies -1051.932234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0860 1.4927 -0.0015 1.4952

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6885 -99.4234 -119.8597 -2.1412 -0.0010 -0.0053

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