GENERAL INFO

Title: 000000563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2479
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 O 2 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: -705.281882044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4076 2.0628 -0.7040 2.2174

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7832 -53.3745 -50.4236 0.3791 -4.7797 -2.9123

JOB |

Energies

Energy Value Units
SCF Done: -705.281872791 Eh
Zero-point correction 0.116496 Eh
Thermal correction to Energy 0.125616 Eh
Thermal correction to Enthalpy 0.126560 Eh
Thermal correction to Gibbs Free Energy 0.079828 Eh
Sum of electronic and zero-point Energies -705.165377 Eh
Sum of electronic and thermal Energies -705.156257 Eh
Sum of electronic and thermal Enthalpies -705.155313 Eh
Sum of electronic and thermal Free Energies -705.202044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4302 2.1010 0.5634 2.2174

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.6082 -52.9317 -50.6540 -0.0156 -4.5490 3.2539

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