GENERAL INFO

Title: 000009251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8160
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 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: -515.703245287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2815 -0.0007 0.0468 2.2819

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.6000 -29.7545 -32.8290 0.0019 -0.4132 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -515.703267250 Eh
Zero-point correction 0.082962 Eh
Thermal correction to Energy 0.087427 Eh
Thermal correction to Enthalpy 0.088371 Eh
Thermal correction to Gibbs Free Energy 0.055378 Eh
Sum of electronic and zero-point Energies -515.620305 Eh
Sum of electronic and thermal Energies -515.615840 Eh
Sum of electronic and thermal Enthalpies -515.614896 Eh
Sum of electronic and thermal Free Energies -515.647889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2782 0.0000 0.1315 2.2820

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.4552 -29.7544 -32.7995 0.0000 0.0749 0.0000

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