GENERAL INFO

Title: 000073674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43594
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 N 5 O 6 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: -1984.51994551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5416 -0.9797 -5.7718 6.3823

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6875 -136.6581 -169.7709 -7.1277 27.1445 -3.4198

JOB |

Energies

Energy Value Units
SCF Done: -1984.51997045 Eh
Zero-point correction 0.257048 Eh
Thermal correction to Energy 0.282685 Eh
Thermal correction to Enthalpy 0.283629 Eh
Thermal correction to Gibbs Free Energy 0.198077 Eh
Sum of electronic and zero-point Energies -1984.262923 Eh
Sum of electronic and thermal Energies -1984.237285 Eh
Sum of electronic and thermal Enthalpies -1984.236341 Eh
Sum of electronic and thermal Free Energies -1984.321893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2416 3.9159 4.5132 6.3819

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.7849 -156.5118 -149.2419 26.8926 7.3019 -13.8769

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