GENERAL INFO

Title: 000007848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5786
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: -516.917725282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8779 -0.0002 -0.8814 2.0745

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.1128 -33.9243 -32.7040 0.9219 -2.1536 -1.5802

JOB |

Energies

Energy Value Units
SCF Done: -516.917745919 Eh
Zero-point correction 0.101192 Eh
Thermal correction to Energy 0.107289 Eh
Thermal correction to Enthalpy 0.108233 Eh
Thermal correction to Gibbs Free Energy 0.071982 Eh
Sum of electronic and zero-point Energies -516.816554 Eh
Sum of electronic and thermal Energies -516.810457 Eh
Sum of electronic and thermal Enthalpies -516.809513 Eh
Sum of electronic and thermal Free Energies -516.845764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8673 -0.1823 0.8853 2.0745

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.4798 -33.5580 -33.2118 -1.3612 1.7612 -1.5936

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