GENERAL INFO

Title: 000161032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101820
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -707.298993494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5330 -4.0155 -0.3453 4.0654

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9196 -60.1902 -56.1894 0.3373 0.2476 1.3727

JOB |

Energies

Energy Value Units
SCF Done: -707.299001073 Eh
Zero-point correction 0.142178 Eh
Thermal correction to Energy 0.152905 Eh
Thermal correction to Enthalpy 0.153849 Eh
Thermal correction to Gibbs Free Energy 0.104327 Eh
Sum of electronic and zero-point Energies -707.156823 Eh
Sum of electronic and thermal Energies -707.146096 Eh
Sum of electronic and thermal Enthalpies -707.145152 Eh
Sum of electronic and thermal Free Energies -707.194674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5408 -4.0291 0.0432 4.0654

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9012 -60.0142 -56.4877 0.3178 0.2245 1.5997

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