GENERAL INFO

Title: 000070254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47255
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 2 S 3
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: -1309.27935585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2174 0.0000 0.0003 4.2174

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8708 -55.4749 -59.2300 0.0001 0.0000 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1309.27935585 Eh
Zero-point correction 0.040179 Eh
Thermal correction to Energy 0.046111 Eh
Thermal correction to Enthalpy 0.047055 Eh
Thermal correction to Gibbs Free Energy 0.009334 Eh
Sum of electronic and zero-point Energies -1309.239176 Eh
Sum of electronic and thermal Energies -1309.233245 Eh
Sum of electronic and thermal Enthalpies -1309.232301 Eh
Sum of electronic and thermal Free Energies -1309.270022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2174 0.0000 0.0003 4.2174

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4099 -55.4749 -59.2300 0.0000 0.0002 -0.0002

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