GENERAL INFO

Title: 000138927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71681
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 N 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: -1061.12655034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3751 -2.2072 0.0013 4.0328

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2224 -63.2716 -62.8256 -8.7711 -0.0074 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1061.12653211 Eh
Zero-point correction 0.098779 Eh
Thermal correction to Energy 0.107680 Eh
Thermal correction to Enthalpy 0.108624 Eh
Thermal correction to Gibbs Free Energy 0.063827 Eh
Sum of electronic and zero-point Energies -1061.027753 Eh
Sum of electronic and thermal Energies -1061.018852 Eh
Sum of electronic and thermal Enthalpies -1061.017908 Eh
Sum of electronic and thermal Free Energies -1061.062705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4820 2.0349 0.0013 4.0329

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4054 -61.3365 -62.8252 -7.4860 0.0058 -0.0014

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