GENERAL INFO

Title: 000086041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53834
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 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: -670.560931086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3030 -3.2343 1.5304 3.5909

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.2478 -55.4300 -50.0330 1.7091 -2.0731 2.3807

JOB |

Energies

Energy Value Units
SCF Done: -670.560926302 Eh
Zero-point correction 0.162274 Eh
Thermal correction to Energy 0.172502 Eh
Thermal correction to Enthalpy 0.173447 Eh
Thermal correction to Gibbs Free Energy 0.125900 Eh
Sum of electronic and zero-point Energies -670.398652 Eh
Sum of electronic and thermal Energies -670.388424 Eh
Sum of electronic and thermal Enthalpies -670.387480 Eh
Sum of electronic and thermal Free Energies -670.435026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2398 3.3081 1.3763 3.5910

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.2405 -55.3077 -49.9307 2.0622 2.1306 -2.2008

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