GENERAL INFO

Title: 000150066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100186
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: -1052.13685140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2125 -0.4150 -0.0015 0.4662

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9120 -98.2292 -119.8089 1.3590 -0.0037 -0.0025

JOB |

Energies

Energy Value Units
SCF Done: -1052.13686061 Eh
Zero-point correction 0.231827 Eh
Thermal correction to Energy 0.245654 Eh
Thermal correction to Enthalpy 0.246598 Eh
Thermal correction to Gibbs Free Energy 0.191493 Eh
Sum of electronic and zero-point Energies -1051.905034 Eh
Sum of electronic and thermal Energies -1051.891207 Eh
Sum of electronic and thermal Enthalpies -1051.890263 Eh
Sum of electronic and thermal Free Energies -1051.945367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2017 0.4204 0.0015 0.4663

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8842 -98.1702 -119.8086 -1.2021 0.0036 -0.0022

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