GENERAL INFO

Title: 000104097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83268
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 O 3 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: -780.332888998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3440 -2.3925 1.7481 2.9830

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.4990 -53.0572 -67.7586 -5.7011 9.3875 0.7085

JOB |

Energies

Energy Value Units
SCF Done: -780.332878064 Eh
Zero-point correction 0.118034 Eh
Thermal correction to Energy 0.128793 Eh
Thermal correction to Enthalpy 0.129737 Eh
Thermal correction to Gibbs Free Energy 0.079072 Eh
Sum of electronic and zero-point Energies -780.214844 Eh
Sum of electronic and thermal Energies -780.204085 Eh
Sum of electronic and thermal Enthalpies -780.203141 Eh
Sum of electronic and thermal Free Energies -780.253806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2497 -2.5694 1.4948 2.9830

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.2839 -64.1145 -55.4277 12.6889 -0.0615 -3.6529

Report data Creative Commons License
This HTML file Creative Commons License