GENERAL INFO

Title: 000025207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17676
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 O 1 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: -1013.07856616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8797 0.3548 -0.5086 1.0763

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5671 -104.7794 -95.1821 -1.7301 1.9217 -0.3454

JOB |

Energies

Energy Value Units
SCF Done: -1013.07855869 Eh
Zero-point correction 0.215114 Eh
Thermal correction to Energy 0.229076 Eh
Thermal correction to Enthalpy 0.230020 Eh
Thermal correction to Gibbs Free Energy 0.171541 Eh
Sum of electronic and zero-point Energies -1012.863445 Eh
Sum of electronic and thermal Energies -1012.849483 Eh
Sum of electronic and thermal Enthalpies -1012.848539 Eh
Sum of electronic and thermal Free Energies -1012.907018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8975 -0.5817 0.1215 1.0764

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3548 -96.7496 -103.4048 -1.6460 0.9000 3.5189

Report data Creative Commons License
This HTML file Creative Commons License