GENERAL INFO

Title: 000270523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172819
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12S
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: -823.763302336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8463 0.8221 -0.0001 1.1799

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7871 -74.2956 -84.1140 -1.0001 0.0004 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -823.763301630 Eh
Zero-point correction 0.194859 Eh
Thermal correction to Energy 0.205262 Eh
Thermal correction to Enthalpy 0.206206 Eh
Thermal correction to Gibbs Free Energy 0.159114 Eh
Sum of electronic and zero-point Energies -823.568443 Eh
Sum of electronic and thermal Energies -823.558040 Eh
Sum of electronic and thermal Enthalpies -823.557096 Eh
Sum of electronic and thermal Free Energies -823.604187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8510 -0.8173 0.0001 1.1799

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1113 -74.0547 -84.1140 0.9337 -0.0003 -0.0005

Report data Creative Commons License
This HTML file Creative Commons License