GENERAL INFO

Title: 000077676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55665
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: -780.209589210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0682 -3.7011 0.2501 3.7102

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.9939 -60.0918 -60.4789 -7.8360 0.3508 -2.6025

JOB |

Energies

Energy Value Units
SCF Done: -780.209592981 Eh
Zero-point correction 0.116936 Eh
Thermal correction to Energy 0.127507 Eh
Thermal correction to Enthalpy 0.128451 Eh
Thermal correction to Gibbs Free Energy 0.079944 Eh
Sum of electronic and zero-point Energies -780.092657 Eh
Sum of electronic and thermal Energies -780.082086 Eh
Sum of electronic and thermal Enthalpies -780.081142 Eh
Sum of electronic and thermal Free Energies -780.129649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2322 3.5518 -1.0464 3.7101

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.7122 -59.4321 -59.3560 8.2533 -2.0888 -2.7010

Report data Creative Commons License
This HTML file Creative Commons License