GENERAL INFO

Title: 000078695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51928
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: -780.239484545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3636 -8.0682 -0.0764 8.1830

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9232 -58.4116 -62.1240 -2.6255 -0.0476 0.1374

JOB |

Energies

Energy Value Units
SCF Done: -780.239492638 Eh
Zero-point correction 0.116069 Eh
Thermal correction to Energy 0.126097 Eh
Thermal correction to Enthalpy 0.127042 Eh
Thermal correction to Gibbs Free Energy 0.080224 Eh
Sum of electronic and zero-point Energies -780.123423 Eh
Sum of electronic and thermal Energies -780.113395 Eh
Sum of electronic and thermal Enthalpies -780.112451 Eh
Sum of electronic and thermal Free Energies -780.159268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5624 8.0308 -0.1664 8.1831

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.4693 -58.5221 -62.1210 -1.4119 0.0343 -0.1652

Report data Creative Commons License
This HTML file Creative Commons License