GENERAL INFO

Title: 000062237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44468
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: -669.364239087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9953 0.0178 3.7280 3.8587

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4242 -52.8793 -51.3337 -0.6694 -2.2019 -0.0794

JOB |

Energies

Energy Value Units
SCF Done: -669.364221207 Eh
Zero-point correction 0.136804 Eh
Thermal correction to Energy 0.146668 Eh
Thermal correction to Enthalpy 0.147612 Eh
Thermal correction to Gibbs Free Energy 0.101118 Eh
Sum of electronic and zero-point Energies -669.227417 Eh
Sum of electronic and thermal Energies -669.217553 Eh
Sum of electronic and thermal Enthalpies -669.216609 Eh
Sum of electronic and thermal Free Energies -669.263103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0446 -0.7878 -3.7772 3.8588

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5905 -51.3090 -52.4488 2.0409 -1.5301 -1.6030

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