GENERAL INFO

Title: 000061936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44635
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 O 1 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: -630.114936289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2088 -3.0985 1.1704 3.5259

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9702 -46.8681 -42.4358 -3.5313 -2.4166 -1.2272

JOB |

Energies

Energy Value Units
SCF Done: -630.114929115 Eh
Zero-point correction 0.109513 Eh
Thermal correction to Energy 0.117704 Eh
Thermal correction to Enthalpy 0.118648 Eh
Thermal correction to Gibbs Free Energy 0.075985 Eh
Sum of electronic and zero-point Energies -630.005416 Eh
Sum of electronic and thermal Energies -629.997225 Eh
Sum of electronic and thermal Enthalpies -629.996281 Eh
Sum of electronic and thermal Free Energies -630.038944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1832 -3.1717 0.9861 3.5259

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7772 -47.0573 -42.6627 -4.7548 -2.2952 -1.5678

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