GENERAL INFO

Title: 000079567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51246
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 N 2 O 2 S 1
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: -893.187202237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0015 -5.9344 -0.0001 5.9344

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.9918 -81.2666 -74.9083 0.0107 0.6914 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -893.187202229 Eh
Zero-point correction 0.184042 Eh
Thermal correction to Energy 0.196201 Eh
Thermal correction to Enthalpy 0.197145 Eh
Thermal correction to Gibbs Free Energy 0.142749 Eh
Sum of electronic and zero-point Energies -893.003160 Eh
Sum of electronic and thermal Energies -892.991001 Eh
Sum of electronic and thermal Enthalpies -892.990057 Eh
Sum of electronic and thermal Free Energies -893.044453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 5.9344 -0.0001 5.9344

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.9914 -82.8780 -74.9087 -0.0021 -0.6810 -0.0002

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