GENERAL INFO

Title: 000141921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72992
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: -669.272655145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3696 -4.1232 0.6050 4.1837

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.7773 -55.2831 -49.9759 -3.5110 -0.6520 -0.5732

JOB |

Energies

Energy Value Units
SCF Done: -669.272691591 Eh
Zero-point correction 0.137641 Eh
Thermal correction to Energy 0.147422 Eh
Thermal correction to Enthalpy 0.148367 Eh
Thermal correction to Gibbs Free Energy 0.101977 Eh
Sum of electronic and zero-point Energies -669.135051 Eh
Sum of electronic and thermal Energies -669.125269 Eh
Sum of electronic and thermal Enthalpies -669.124325 Eh
Sum of electronic and thermal Free Energies -669.170715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4175 -4.1622 -0.0772 4.1838

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8198 -55.4432 -50.2100 2.7050 -1.1305 0.9312

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