GENERAL INFO

Title: 000152910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94561
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: -705.280405534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1230 1.6516 -0.0096 2.6898

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3468 -46.8101 -53.0966 -4.7704 1.4207 -1.7811

JOB |

Energies

Energy Value Units
SCF Done: -705.280416919 Eh
Zero-point correction 0.114943 Eh
Thermal correction to Energy 0.123615 Eh
Thermal correction to Enthalpy 0.124559 Eh
Thermal correction to Gibbs Free Energy 0.081027 Eh
Sum of electronic and zero-point Energies -705.165474 Eh
Sum of electronic and thermal Energies -705.156802 Eh
Sum of electronic and thermal Enthalpies -705.155857 Eh
Sum of electronic and thermal Free Energies -705.199390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4476 1.1138 -0.0453 2.6895

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5696 -44.8871 -53.0652 2.5132 0.8256 2.1743

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