GENERAL INFO

Title: 000005124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2996
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 N 4 O 7 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: -2009.26244188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0315 1.6178 0.5266 4.3758

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.2915 -150.2291 -175.2018 -2.5059 -20.9903 -1.9407

JOB |

Energies

Energy Value Units
SCF Done: -2009.26247516 Eh
Zero-point correction 0.332303 Eh
Thermal correction to Energy 0.362768 Eh
Thermal correction to Enthalpy 0.363712 Eh
Thermal correction to Gibbs Free Energy 0.268424 Eh
Sum of electronic and zero-point Energies -2008.930172 Eh
Sum of electronic and thermal Energies -2008.899708 Eh
Sum of electronic and thermal Enthalpies -2008.898763 Eh
Sum of electronic and thermal Free Energies -2008.994051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1122 1.4156 -0.4851 4.3760

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6503 -151.2682 -173.4274 4.8936 -21.0928 5.3240

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