GENERAL INFO

Title: 000010558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7525
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: -556.169327238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8205 0.3014 0.8249 2.0213

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.0283 -39.2037 -40.8220 -2.1230 -1.9771 0.9819

JOB |

Energies

Energy Value Units
SCF Done: -556.169326864 Eh
Zero-point correction 0.128609 Eh
Thermal correction to Energy 0.135999 Eh
Thermal correction to Enthalpy 0.136943 Eh
Thermal correction to Gibbs Free Energy 0.097547 Eh
Sum of electronic and zero-point Energies -556.040718 Eh
Sum of electronic and thermal Energies -556.033328 Eh
Sum of electronic and thermal Enthalpies -556.032384 Eh
Sum of electronic and thermal Free Energies -556.071780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8358 0.3452 0.7724 2.0213

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.7379 -39.2068 -40.7771 -2.1332 -1.5078 0.9573

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