GENERAL INFO

Title: 000082435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52303
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 N 2 O 1 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: -1136.30460732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9965 1.5709 0.3937 2.5708

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.7880 -73.3966 -68.1359 -9.8802 4.0000 -1.1955

JOB |

Energies

Energy Value Units
SCF Done: -1136.30457847 Eh
Zero-point correction 0.104557 Eh
Thermal correction to Energy 0.113848 Eh
Thermal correction to Enthalpy 0.114792 Eh
Thermal correction to Gibbs Free Energy 0.069342 Eh
Sum of electronic and zero-point Energies -1136.200022 Eh
Sum of electronic and thermal Energies -1136.190730 Eh
Sum of electronic and thermal Enthalpies -1136.189786 Eh
Sum of electronic and thermal Free Energies -1136.235236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0707 -1.4187 0.5562 2.5709

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0106 -72.2986 -68.5828 -10.6657 1.9443 0.4264

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