GENERAL INFO

Title: 000136712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69373
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: -669.388306126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4369 0.8770 -0.5557 1.1264

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.0814 -54.3793 -51.5406 4.4290 -2.4416 1.8898

JOB |

Energies

Energy Value Units
SCF Done: -669.388317554 Eh
Zero-point correction 0.139398 Eh
Thermal correction to Energy 0.149085 Eh
Thermal correction to Enthalpy 0.150030 Eh
Thermal correction to Gibbs Free Energy 0.103738 Eh
Sum of electronic and zero-point Energies -669.248919 Eh
Sum of electronic and thermal Energies -669.239232 Eh
Sum of electronic and thermal Enthalpies -669.238288 Eh
Sum of electronic and thermal Free Energies -669.284580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3601 -0.9050 0.5656 1.1263

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4329 -55.1410 -51.8480 -3.4889 2.3364 2.3745

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