GENERAL INFO

Title: 000123131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91556
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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -515.694511967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8901 -1.6525 0.0000 1.8770

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.3922 -31.9977 -35.8424 -1.3267 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -515.694510841 Eh
Zero-point correction 0.079011 Eh
Thermal correction to Energy 0.084055 Eh
Thermal correction to Enthalpy 0.085000 Eh
Thermal correction to Gibbs Free Energy 0.050996 Eh
Sum of electronic and zero-point Energies -515.615500 Eh
Sum of electronic and thermal Energies -515.610455 Eh
Sum of electronic and thermal Enthalpies -515.609511 Eh
Sum of electronic and thermal Free Energies -515.643514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6604 -0.8755 0.0000 1.8771

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.8987 -31.4011 -35.8422 -1.3374 0.0000 0.0000

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