GENERAL INFO

Title: 000201570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119474
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 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: -1133.63719205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9912 -1.3965 -1.5662 6.3480

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2149 -68.6941 -65.8858 4.6666 9.3510 3.9525

JOB |

Energies

Energy Value Units
SCF Done: -1133.63719301 Eh
Zero-point correction 0.123919 Eh
Thermal correction to Energy 0.135559 Eh
Thermal correction to Enthalpy 0.136504 Eh
Thermal correction to Gibbs Free Energy 0.084738 Eh
Sum of electronic and zero-point Energies -1133.513274 Eh
Sum of electronic and thermal Energies -1133.501634 Eh
Sum of electronic and thermal Enthalpies -1133.500689 Eh
Sum of electronic and thermal Free Energies -1133.552455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2791 0.9173 -0.1818 6.3484

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3283 -67.7459 -70.0373 -10.6882 4.3536 -1.8273

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