GENERAL INFO

Title: 000135186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69095
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 N 2 O 4 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: -1043.43488713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1747 -2.2190 -3.4444 4.2624

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3868 -81.9224 -88.0287 3.4268 -2.6926 -4.2013

JOB |

Energies

Energy Value Units
SCF Done: -1043.43486443 Eh
Zero-point correction 0.189286 Eh
Thermal correction to Energy 0.205054 Eh
Thermal correction to Enthalpy 0.205998 Eh
Thermal correction to Gibbs Free Energy 0.145227 Eh
Sum of electronic and zero-point Energies -1043.245579 Eh
Sum of electronic and thermal Energies -1043.229810 Eh
Sum of electronic and thermal Enthalpies -1043.228866 Eh
Sum of electronic and thermal Free Energies -1043.289637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3096 -1.9035 3.5825 4.2629

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1883 -81.8753 -88.3936 -2.8594 -2.9651 3.6573

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