GENERAL INFO

Title: 000281339
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175926
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11N7O2S
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: -1470.12477796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2302 -3.3989 -4.0429 5.4232

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.2775 -127.5128 -156.4848 -24.8804 6.0647 -7.7580

JOB |

Energies

Energy Value Units
SCF Done: -1470.12471834 Eh
Zero-point correction 0.235850 Eh
Thermal correction to Energy 0.258415 Eh
Thermal correction to Enthalpy 0.259359 Eh
Thermal correction to Gibbs Free Energy 0.179449 Eh
Sum of electronic and zero-point Energies -1469.888868 Eh
Sum of electronic and thermal Energies -1469.866303 Eh
Sum of electronic and thermal Enthalpies -1469.865359 Eh
Sum of electronic and thermal Free Energies -1469.945269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4084 3.0764 -2.8867 5.4235

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.3704 -157.2281 -147.8801 -36.0714 -10.5031 12.9216

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