GENERAL INFO

Title: 000018391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13554
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 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: -783.538732215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2597 -1.8413 2.1694 2.8573

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1779 -61.8721 -69.8670 5.8159 2.7479 -2.4758

JOB |

Energies

Energy Value Units
SCF Done: -783.538737684 Eh
Zero-point correction 0.157360 Eh
Thermal correction to Energy 0.168273 Eh
Thermal correction to Enthalpy 0.169217 Eh
Thermal correction to Gibbs Free Energy 0.120553 Eh
Sum of electronic and zero-point Energies -783.381377 Eh
Sum of electronic and thermal Energies -783.370465 Eh
Sum of electronic and thermal Enthalpies -783.369521 Eh
Sum of electronic and thermal Free Energies -783.418185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3076 2.3608 1.5799 2.8573

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2916 -60.6044 -70.1182 5.5303 -3.9655 0.1883

Report data Creative Commons License
This HTML file Creative Commons License