GENERAL INFO

Title: 000061171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45023
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 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: -630.135038676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0083 0.9068 -0.6612 1.1223

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.5454 -46.0088 -47.3112 3.5172 0.3248 3.2239

JOB |

Energies

Energy Value Units
SCF Done: -630.135052625 Eh
Zero-point correction 0.111775 Eh
Thermal correction to Energy 0.119215 Eh
Thermal correction to Enthalpy 0.120159 Eh
Thermal correction to Gibbs Free Energy 0.079171 Eh
Sum of electronic and zero-point Energies -630.023278 Eh
Sum of electronic and thermal Energies -630.015838 Eh
Sum of electronic and thermal Enthalpies -630.014894 Eh
Sum of electronic and thermal Free Energies -630.055881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0226 -1.0486 0.3991 1.1222

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.8548 -50.2105 -44.2597 2.0620 -2.0158 1.0259

Report data Creative Commons License
This HTML file Creative Commons License