GENERAL INFO

Title: 000062000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44591
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 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: -669.354917259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2681 4.4591 0.0866 4.6367

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7728 -53.0442 -50.7654 -4.3133 -0.0666 -0.0921

JOB |

Energies

Energy Value Units
SCF Done: -669.354917984 Eh
Zero-point correction 0.139236 Eh
Thermal correction to Energy 0.148926 Eh
Thermal correction to Enthalpy 0.149870 Eh
Thermal correction to Gibbs Free Energy 0.102522 Eh
Sum of electronic and zero-point Energies -669.215682 Eh
Sum of electronic and thermal Energies -669.205992 Eh
Sum of electronic and thermal Enthalpies -669.205048 Eh
Sum of electronic and thermal Free Energies -669.252396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1132 4.5011 0.0002 4.6367

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3778 -52.7934 -50.7631 6.0136 0.0221 -0.0042

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