GENERAL INFO

Title: 000003080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2153
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 8 O 1 S 2
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: -990.027517268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1173 1.9881 1.9958 3.0305

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9626 -51.2558 -51.0887 -7.6500 1.7971 -0.9083

JOB |

Energies

Energy Value Units
SCF Done: -990.027534345 Eh
Zero-point correction 0.104344 Eh
Thermal correction to Energy 0.112888 Eh
Thermal correction to Enthalpy 0.113833 Eh
Thermal correction to Gibbs Free Energy 0.070595 Eh
Sum of electronic and zero-point Energies -989.923190 Eh
Sum of electronic and thermal Energies -989.914646 Eh
Sum of electronic and thermal Enthalpies -989.913702 Eh
Sum of electronic and thermal Free Energies -989.956939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2104 -1.8252 2.0946 3.0305

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9974 -51.0023 -51.4359 -7.8740 -2.1601 0.4563

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