GENERAL INFO

Title: 000013535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9964
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: -1043.44475400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3929 -3.0492 0.5257 3.1190

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6847 -84.3202 -81.7879 1.8771 5.2130 1.3303

JOB |

Energies

Energy Value Units
SCF Done: -1043.44469733 Eh
Zero-point correction 0.191806 Eh
Thermal correction to Energy 0.207392 Eh
Thermal correction to Enthalpy 0.208337 Eh
Thermal correction to Gibbs Free Energy 0.147097 Eh
Sum of electronic and zero-point Energies -1043.252891 Eh
Sum of electronic and thermal Energies -1043.237305 Eh
Sum of electronic and thermal Enthalpies -1043.236361 Eh
Sum of electronic and thermal Free Energies -1043.297600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3728 -2.5794 -1.7132 3.1189

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0802 -80.4204 -82.8238 -4.1083 4.0834 -1.1376

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