GENERAL INFO

Title: 000007291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4548
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 8 O 2 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: -667.185176244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0330 1.9589 0.1606 2.2205

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.5704 -48.3112 -40.8444 -9.4524 1.8224 -1.2427

JOB |

Energies

Energy Value Units
SCF Done: -667.185130102 Eh
Zero-point correction 0.108266 Eh
Thermal correction to Energy 0.116013 Eh
Thermal correction to Enthalpy 0.116957 Eh
Thermal correction to Gibbs Free Energy 0.075740 Eh
Sum of electronic and zero-point Energies -667.076864 Eh
Sum of electronic and thermal Energies -667.069117 Eh
Sum of electronic and thermal Enthalpies -667.068173 Eh
Sum of electronic and thermal Free Energies -667.109391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2176 -1.8566 0.0193 2.2203

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5914 -47.3289 -40.4421 -10.4436 -2.4929 1.1272

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