GENERAL INFO

Title: 000090668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60561
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: -1052.13342523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8127 -1.1623 -0.0340 1.4186

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3420 -100.8941 -119.8319 2.6388 0.0075 0.4780

JOB |

Energies

Energy Value Units
SCF Done: -1052.13342116 Eh
Zero-point correction 0.231602 Eh
Thermal correction to Energy 0.245480 Eh
Thermal correction to Enthalpy 0.246424 Eh
Thermal correction to Gibbs Free Energy 0.190976 Eh
Sum of electronic and zero-point Energies -1051.901819 Eh
Sum of electronic and thermal Energies -1051.887941 Eh
Sum of electronic and thermal Enthalpies -1051.886997 Eh
Sum of electronic and thermal Free Energies -1051.942446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8412 1.1423 0.0021 1.4186

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3730 -100.3877 -119.8441 -2.7160 0.0015 -0.0024

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