GENERAL INFO

Title: 000038673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24780
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 14 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: -1213.33958157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7538 -1.9519 -0.0449 5.1391

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7175 -82.2379 -78.2328 7.6644 2.7767 6.6325

JOB |

Energies

Energy Value Units
SCF Done: -1213.33961363 Eh
Zero-point correction 0.204038 Eh
Thermal correction to Energy 0.219534 Eh
Thermal correction to Enthalpy 0.220478 Eh
Thermal correction to Gibbs Free Energy 0.158217 Eh
Sum of electronic and zero-point Energies -1213.135575 Eh
Sum of electronic and thermal Energies -1213.120080 Eh
Sum of electronic and thermal Enthalpies -1213.119136 Eh
Sum of electronic and thermal Free Energies -1213.181397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8366 1.3661 1.0751 5.1396

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8590 -73.7572 -84.9513 7.9528 0.3997 -4.9101

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