GENERAL INFO

Title: 000218580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129422
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16O4S
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: -1088.50746405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0206 -3.9103 0.9711 7.2444

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0862 -104.2259 -99.4706 9.5887 -5.6883 3.2269

JOB |

Energies

Energy Value Units
SCF Done: -1088.50731455 Eh
Zero-point correction 0.246441 Eh
Thermal correction to Energy 0.262816 Eh
Thermal correction to Enthalpy 0.263760 Eh
Thermal correction to Gibbs Free Energy 0.203028 Eh
Sum of electronic and zero-point Energies -1088.260873 Eh
Sum of electronic and thermal Energies -1088.244498 Eh
Sum of electronic and thermal Enthalpies -1088.243554 Eh
Sum of electronic and thermal Free Energies -1088.304286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1682 3.7767 0.4131 7.2444

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5855 -103.9313 -98.4361 9.3295 4.4201 -1.7529

Report data Creative Commons License
This HTML file Creative Commons License