GENERAL INFO

Title: 000179430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110092
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 N 2 O 2 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: -1251.83127866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4136 2.7267 -0.0104 2.7579

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9351 -75.8637 -81.7133 4.8304 3.1856 -0.4031

JOB |

Energies

Energy Value Units
SCF Done: -1251.83127194 Eh
Zero-point correction 0.153647 Eh
Thermal correction to Energy 0.168526 Eh
Thermal correction to Enthalpy 0.169470 Eh
Thermal correction to Gibbs Free Energy 0.108964 Eh
Sum of electronic and zero-point Energies -1251.677625 Eh
Sum of electronic and thermal Energies -1251.662746 Eh
Sum of electronic and thermal Enthalpies -1251.661802 Eh
Sum of electronic and thermal Free Energies -1251.722308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9250 -2.5980 -0.0182 2.7579

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6435 -74.3925 -82.1016 8.9593 0.1070 -0.0629

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