GENERAL INFO

Title: 000019311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12934
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 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: -1216.00889734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3799 -0.1163 -1.5940 4.6624

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0982 -83.5209 -79.0407 -18.5335 0.7977 -0.4445

JOB |

Energies

Energy Value Units
SCF Done: -1216.00893722 Eh
Zero-point correction 0.180902 Eh
Thermal correction to Energy 0.195244 Eh
Thermal correction to Enthalpy 0.196189 Eh
Thermal correction to Gibbs Free Energy 0.137083 Eh
Sum of electronic and zero-point Energies -1215.828035 Eh
Sum of electronic and thermal Energies -1215.813693 Eh
Sum of electronic and thermal Enthalpies -1215.812749 Eh
Sum of electronic and thermal Free Energies -1215.871854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3499 0.6217 1.5566 4.6617

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2678 -86.0996 -79.0115 15.7157 -3.4246 2.3535

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