GENERAL INFO

Title: 000013367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10080
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: -515.690844950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4630 1.7266 -0.1827 1.7969

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.5801 -33.9631 -32.6660 -4.5299 0.7147 1.1354

JOB |

Energies

Energy Value Units
SCF Done: -515.690847733 Eh
Zero-point correction 0.077837 Eh
Thermal correction to Energy 0.083408 Eh
Thermal correction to Enthalpy 0.084353 Eh
Thermal correction to Gibbs Free Energy 0.049099 Eh
Sum of electronic and zero-point Energies -515.613011 Eh
Sum of electronic and thermal Energies -515.607439 Eh
Sum of electronic and thermal Enthalpies -515.606495 Eh
Sum of electronic and thermal Free Energies -515.641749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5540 1.6894 0.2593 1.7968

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.6005 -33.2418 -32.6242 3.8510 0.9879 -0.6865

Report data Creative Commons License
This HTML file Creative Commons License