GENERAL INFO

Title: 000142556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76297
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 8 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: -516.921049449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0483 -1.8439 0.0000 1.8446

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.7846 -35.0085 -34.8365 -0.7765 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -516.921043389 Eh
Zero-point correction 0.102791 Eh
Thermal correction to Energy 0.109142 Eh
Thermal correction to Enthalpy 0.110087 Eh
Thermal correction to Gibbs Free Energy 0.072944 Eh
Sum of electronic and zero-point Energies -516.818252 Eh
Sum of electronic and thermal Energies -516.811901 Eh
Sum of electronic and thermal Enthalpies -516.810957 Eh
Sum of electronic and thermal Free Energies -516.848099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0807 1.8428 0.0000 1.8446

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.7939 -34.5856 -34.8365 0.6341 0.0000 0.0000

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