GENERAL INFO

Title: 000138400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72153
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 O 2 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: -744.374161149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2005 0.0001 2.2299 6.5893

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5660 -49.4705 -62.4986 0.0004 -0.0912 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -744.374160863 Eh
Zero-point correction 0.146145 Eh
Thermal correction to Energy 0.154716 Eh
Thermal correction to Enthalpy 0.155660 Eh
Thermal correction to Gibbs Free Energy 0.113262 Eh
Sum of electronic and zero-point Energies -744.228016 Eh
Sum of electronic and thermal Energies -744.219445 Eh
Sum of electronic and thermal Enthalpies -744.218501 Eh
Sum of electronic and thermal Free Energies -744.260899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1976 0.0000 -2.2378 6.5893

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9883 -49.4705 -62.4286 0.0000 0.2843 0.0000

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