GENERAL INFO

Title: 000085693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54079
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 O 4 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: -855.397475648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1288 2.5124 -0.8035 5.7674

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1886 -71.8513 -54.5981 4.9203 -1.6270 3.1858

JOB |

Energies

Energy Value Units
SCF Done: -855.397452260 Eh
Zero-point correction 0.124801 Eh
Thermal correction to Energy 0.134396 Eh
Thermal correction to Enthalpy 0.135340 Eh
Thermal correction to Gibbs Free Energy 0.090477 Eh
Sum of electronic and zero-point Energies -855.272651 Eh
Sum of electronic and thermal Energies -855.263056 Eh
Sum of electronic and thermal Enthalpies -855.262112 Eh
Sum of electronic and thermal Free Energies -855.306976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5736 -1.2943 0.7219 5.7672

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9308 -73.0857 -55.1080 -4.5597 1.3517 4.4714

Report data Creative Commons License
This HTML file Creative Commons License