GENERAL INFO

Title: 000017576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11622
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 4 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: -949.586183398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3284 0.4165 0.0380 1.3927

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.5617 -50.3703 -45.6600 -0.9304 -0.5531 0.2238

JOB |

Energies

Energy Value Units
SCF Done: -949.586181026 Eh
Zero-point correction 0.056834 Eh
Thermal correction to Energy 0.063220 Eh
Thermal correction to Enthalpy 0.064165 Eh
Thermal correction to Gibbs Free Energy 0.026080 Eh
Sum of electronic and zero-point Energies -949.529347 Eh
Sum of electronic and thermal Energies -949.522961 Eh
Sum of electronic and thermal Enthalpies -949.522016 Eh
Sum of electronic and thermal Free Energies -949.560101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1428 -0.7962 0.0011 1.3928

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.9368 -48.1266 -45.6787 5.7024 0.0019 0.0010

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