GENERAL INFO

Title: 000037513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25443
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 4 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: -1021.86748460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8268 -1.0360 0.0024 3.9645

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4172 -56.2946 -60.7642 -7.8427 0.0158 -0.0033

JOB |

Energies

Energy Value Units
SCF Done: -1021.86747792 Eh
Zero-point correction 0.070909 Eh
Thermal correction to Energy 0.078592 Eh
Thermal correction to Enthalpy 0.079536 Eh
Thermal correction to Gibbs Free Energy 0.038506 Eh
Sum of electronic and zero-point Energies -1021.796569 Eh
Sum of electronic and thermal Energies -1021.788886 Eh
Sum of electronic and thermal Enthalpies -1021.787942 Eh
Sum of electronic and thermal Free Energies -1021.828972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8583 0.9118 -0.0002 3.9645

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.3057 -56.0375 -60.7642 8.9179 -0.0024 0.0032

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