GENERAL INFO

Title: 000144990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79653
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -939.365891112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4570 -0.9884 0.2034 2.6561

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8239 -92.0946 -95.0167 -4.4102 1.0109 -0.5335

JOB |

Energies

Energy Value Units
SCF Done: -939.365864042 Eh
Zero-point correction 0.246681 Eh
Thermal correction to Energy 0.262208 Eh
Thermal correction to Enthalpy 0.263152 Eh
Thermal correction to Gibbs Free Energy 0.203164 Eh
Sum of electronic and zero-point Energies -939.119183 Eh
Sum of electronic and thermal Energies -939.103656 Eh
Sum of electronic and thermal Enthalpies -939.102712 Eh
Sum of electronic and thermal Free Energies -939.162700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4185 -1.0985 0.0166 2.6564

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3052 -92.5247 -95.1086 -4.0533 0.0588 0.0130

Report data Creative Commons License
This HTML file Creative Commons License