GENERAL INFO

Title: 000101459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82670
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 N 3 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: -1116.38710886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5642 1.0367 0.0005 1.8766

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.5145 -72.8879 -70.7567 5.6305 0.0019 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1116.38711500 Eh
Zero-point correction 0.113684 Eh
Thermal correction to Energy 0.124354 Eh
Thermal correction to Enthalpy 0.125299 Eh
Thermal correction to Gibbs Free Energy 0.076180 Eh
Sum of electronic and zero-point Energies -1116.273431 Eh
Sum of electronic and thermal Energies -1116.262760 Eh
Sum of electronic and thermal Enthalpies -1116.261816 Eh
Sum of electronic and thermal Free Energies -1116.310935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5889 -0.9984 -0.0005 1.8765

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.9580 -73.6775 -70.7567 -4.4792 -0.0019 -0.0001

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