GENERAL INFO

Title: 000123336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91427
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -631.241763621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9928 -4.4360 -0.6506 4.5921

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.7419 -49.9247 -45.4659 -6.6684 -0.4364 -0.9012

JOB |

Energies

Energy Value Units
SCF Done: -631.241790781 Eh
Zero-point correction 0.132992 Eh
Thermal correction to Energy 0.141901 Eh
Thermal correction to Enthalpy 0.142845 Eh
Thermal correction to Gibbs Free Energy 0.099126 Eh
Sum of electronic and zero-point Energies -631.108798 Eh
Sum of electronic and thermal Energies -631.099890 Eh
Sum of electronic and thermal Enthalpies -631.098945 Eh
Sum of electronic and thermal Free Energies -631.142665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8313 -4.3851 -1.0807 4.5922

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.0747 -50.2978 -45.9667 -5.7413 -0.8063 -2.0535

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