GENERAL INFO

Title: 000044551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28674
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 N 4 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: -1171.66225287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9345 0.6384 -1.5165 2.5396

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.4006 -77.2728 -75.3982 0.3010 0.6182 0.4646

JOB |

Energies

Energy Value Units
SCF Done: -1171.66223474 Eh
Zero-point correction 0.130601 Eh
Thermal correction to Energy 0.142673 Eh
Thermal correction to Enthalpy 0.143617 Eh
Thermal correction to Gibbs Free Energy 0.091171 Eh
Sum of electronic and zero-point Energies -1171.531634 Eh
Sum of electronic and thermal Energies -1171.519562 Eh
Sum of electronic and thermal Enthalpies -1171.518618 Eh
Sum of electronic and thermal Free Energies -1171.571064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0370 -0.5585 1.4103 2.5397

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.1103 -75.5121 -76.4873 0.1314 2.0661 -1.5651

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