GENERAL INFO

Title: 000073800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43154
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: -780.233158317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6174 -0.0104 2.4588 3.5912

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3869 -59.5684 -60.7784 -1.4991 3.7708 0.6543

JOB |

Energies

Energy Value Units
SCF Done: -780.233129222 Eh
Zero-point correction 0.116508 Eh
Thermal correction to Energy 0.127198 Eh
Thermal correction to Enthalpy 0.128142 Eh
Thermal correction to Gibbs Free Energy 0.079601 Eh
Sum of electronic and zero-point Energies -780.116622 Eh
Sum of electronic and thermal Energies -780.105931 Eh
Sum of electronic and thermal Enthalpies -780.104987 Eh
Sum of electronic and thermal Free Energies -780.153528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5435 0.1491 2.5309 3.5913

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5196 -59.3997 -61.1543 -1.8845 3.1018 0.3300

Report data Creative Commons License
This HTML file Creative Commons License