GENERAL INFO

Title: 000079119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51627
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: -744.372096538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7808 -1.7271 0.4725 7.0132

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2617 -51.7029 -62.9414 4.0804 -0.5255 -2.1896

JOB |

Energies

Energy Value Units
SCF Done: -744.372108648 Eh
Zero-point correction 0.144684 Eh
Thermal correction to Energy 0.153874 Eh
Thermal correction to Enthalpy 0.154819 Eh
Thermal correction to Gibbs Free Energy 0.110419 Eh
Sum of electronic and zero-point Energies -744.227425 Eh
Sum of electronic and thermal Energies -744.218234 Eh
Sum of electronic and thermal Enthalpies -744.217290 Eh
Sum of electronic and thermal Free Energies -744.261689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7931 1.6736 -0.4876 7.0132

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3058 -51.4776 -63.0060 -3.5354 0.3170 -2.0097

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