GENERAL INFO

Title: 000150065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100187
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: -1052.13542352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7468 -0.8581 -0.0172 1.1377

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3120 -99.6538 -119.7918 0.2907 -0.0320 0.4250

JOB |

Energies

Energy Value Units
SCF Done: -1052.13542023 Eh
Zero-point correction 0.231601 Eh
Thermal correction to Energy 0.245604 Eh
Thermal correction to Enthalpy 0.246548 Eh
Thermal correction to Gibbs Free Energy 0.190286 Eh
Sum of electronic and zero-point Energies -1051.903819 Eh
Sum of electronic and thermal Energies -1051.889817 Eh
Sum of electronic and thermal Enthalpies -1051.888872 Eh
Sum of electronic and thermal Free Energies -1051.945134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7369 0.8668 0.0021 1.1377

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4483 -99.4040 -119.8008 0.1380 -0.0076 -0.0025

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