GENERAL INFO

Title: 000081083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50229
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: -669.326463635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0215 -0.9608 3.3166 3.6009

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4390 -50.6647 -49.8766 1.3766 -2.6760 2.0139

JOB |

Energies

Energy Value Units
SCF Done: -669.326442440 Eh
Zero-point correction 0.138793 Eh
Thermal correction to Energy 0.148526 Eh
Thermal correction to Enthalpy 0.149470 Eh
Thermal correction to Gibbs Free Energy 0.101733 Eh
Sum of electronic and zero-point Energies -669.187649 Eh
Sum of electronic and thermal Energies -669.177916 Eh
Sum of electronic and thermal Enthalpies -669.176972 Eh
Sum of electronic and thermal Free Energies -669.224710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0314 1.7109 2.9961 3.6010

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1115 -50.4997 -49.3755 1.6434 1.7644 -1.1192

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