GENERAL INFO

Title: 000176937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105284
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: -893.099697271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5850 3.0892 0.3530 3.4900

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7283 -71.7981 -74.3586 6.2856 0.6655 -0.3358

JOB |

Energies

Energy Value Units
SCF Done: -893.099687829 Eh
Zero-point correction 0.179615 Eh
Thermal correction to Energy 0.193515 Eh
Thermal correction to Enthalpy 0.194459 Eh
Thermal correction to Gibbs Free Energy 0.137941 Eh
Sum of electronic and zero-point Energies -892.920073 Eh
Sum of electronic and thermal Energies -892.906173 Eh
Sum of electronic and thermal Enthalpies -892.905229 Eh
Sum of electronic and thermal Free Energies -892.961747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5493 3.1273 0.0116 3.4900

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7964 -72.1619 -74.2576 -7.4399 0.0149 -0.0331

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