GENERAL INFO

Title: 000072881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45384
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 N 1 O 2 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: -1155.94105783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4851 0.4460 3.1628 4.7274

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5001 -70.2515 -68.9431 1.0923 -10.3425 0.0200

JOB |

Energies

Energy Value Units
SCF Done: -1155.94105577 Eh
Zero-point correction 0.087946 Eh
Thermal correction to Energy 0.097792 Eh
Thermal correction to Enthalpy 0.098737 Eh
Thermal correction to Gibbs Free Energy 0.051912 Eh
Sum of electronic and zero-point Energies -1155.853110 Eh
Sum of electronic and thermal Energies -1155.843263 Eh
Sum of electronic and thermal Enthalpies -1155.842319 Eh
Sum of electronic and thermal Free Energies -1155.889143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3809 0.0100 3.3042 4.7274

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0676 -69.1261 -70.3151 5.4810 -9.1062 -0.8701

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