GENERAL INFO

Title: 000019754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15325
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 10 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: -556.171838824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4209 1.7634 -0.0258 1.8131

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.9329 -41.6136 -41.1996 3.0543 -0.0455 0.0190

JOB |

Energies

Energy Value Units
SCF Done: -556.171847998 Eh
Zero-point correction 0.130795 Eh
Thermal correction to Energy 0.138507 Eh
Thermal correction to Enthalpy 0.139451 Eh
Thermal correction to Gibbs Free Energy 0.098625 Eh
Sum of electronic and zero-point Energies -556.041053 Eh
Sum of electronic and thermal Energies -556.033341 Eh
Sum of electronic and thermal Enthalpies -556.032397 Eh
Sum of electronic and thermal Free Energies -556.073223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4767 1.7493 -0.0014 1.8130

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.9155 -41.1673 -41.1992 2.7672 -0.0062 -0.0004

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