GENERAL INFO

Title: 000072561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45817
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 N 4 O 5 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: -1853.94540700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0318 -0.1670 -3.6373 4.7381

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.8386 -129.8367 -155.8963 13.7754 14.7558 9.6712

JOB |

Energies

Energy Value Units
SCF Done: -1853.94540172 Eh
Zero-point correction 0.239077 Eh
Thermal correction to Energy 0.260708 Eh
Thermal correction to Enthalpy 0.261652 Eh
Thermal correction to Gibbs Free Energy 0.185145 Eh
Sum of electronic and zero-point Energies -1853.706324 Eh
Sum of electronic and thermal Energies -1853.684694 Eh
Sum of electronic and thermal Enthalpies -1853.683750 Eh
Sum of electronic and thermal Free Energies -1853.760256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0954 1.9095 -3.0368 4.7381

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.5874 -128.0354 -156.9894 18.5962 -7.4161 6.1207

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