GENERAL INFO

Title: 000267947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164803
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10N4O7S
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: -1681.14778325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0395 4.8044 6.7558 8.3549

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.7494 -177.9665 -154.4052 -5.9329 1.3739 3.5138

JOB |

Energies

Energy Value Units
SCF Done: -1681.14770782 Eh
Zero-point correction 0.235463 Eh
Thermal correction to Energy 0.258293 Eh
Thermal correction to Enthalpy 0.259237 Eh
Thermal correction to Gibbs Free Energy 0.179015 Eh
Sum of electronic and zero-point Energies -1680.912245 Eh
Sum of electronic and thermal Energies -1680.889415 Eh
Sum of electronic and thermal Enthalpies -1680.888471 Eh
Sum of electronic and thermal Free Energies -1680.968692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5769 -0.8689 8.2896 8.3550

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.7445 -169.6781 -159.5833 -3.7132 -3.5172 -12.6290

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