GENERAL INFO

Title: 000020699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13682
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: -1052.13135875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0333 -0.4165 0.0000 0.4178

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7875 -98.0712 -119.8263 -1.0421 0.0000 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1052.13135951 Eh
Zero-point correction 0.232270 Eh
Thermal correction to Energy 0.245789 Eh
Thermal correction to Enthalpy 0.246733 Eh
Thermal correction to Gibbs Free Energy 0.192494 Eh
Sum of electronic and zero-point Energies -1051.899089 Eh
Sum of electronic and thermal Energies -1051.885571 Eh
Sum of electronic and thermal Enthalpies -1051.884627 Eh
Sum of electronic and thermal Free Energies -1051.938865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0358 0.4163 0.0000 0.4178

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7778 -97.9397 -119.8263 1.0077 0.0000 -0.0003

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