GENERAL INFO

Title: 000061664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 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: -668.179233399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5058 0.1954 0.7133 1.6777

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9593 -50.7905 -48.3840 -8.8023 -1.8556 0.1101

JOB |

Energies

Energy Value Units
SCF Done: -668.179223344 Eh
Zero-point correction 0.119744 Eh
Thermal correction to Energy 0.127233 Eh
Thermal correction to Enthalpy 0.128178 Eh
Thermal correction to Gibbs Free Energy 0.087152 Eh
Sum of electronic and zero-point Energies -668.059479 Eh
Sum of electronic and thermal Energies -668.051990 Eh
Sum of electronic and thermal Enthalpies -668.051046 Eh
Sum of electronic and thermal Free Energies -668.092071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3477 -0.6276 0.7775 1.6777

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2727 -46.1039 -48.2255 -6.5536 0.8598 -1.0639

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