GENERAL INFO

Title: 000141922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72991
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -747.647255513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7467 -1.1362 -1.6107 2.1078

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1734 -63.1654 -71.9338 -1.3152 -2.6100 -1.9566

JOB |

Energies

Energy Value Units
SCF Done: -747.647240373 Eh
Zero-point correction 0.181691 Eh
Thermal correction to Energy 0.193023 Eh
Thermal correction to Enthalpy 0.193967 Eh
Thermal correction to Gibbs Free Energy 0.141480 Eh
Sum of electronic and zero-point Energies -747.465549 Eh
Sum of electronic and thermal Energies -747.454218 Eh
Sum of electronic and thermal Enthalpies -747.453274 Eh
Sum of electronic and thermal Free Energies -747.505760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8411 -1.0372 1.6307 2.1077

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9217 -63.0382 -71.7093 1.1531 -2.4181 1.5176

Report data Creative Commons License
This HTML file Creative Commons License