GENERAL INFO

Title: 000277842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177421
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13N5O5
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: -1037.40392738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1917 0.9152 1.0097 5.3676

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0448 -112.0384 -121.4459 -6.6994 5.4086 -3.2157

JOB |

Energies

Energy Value Units
SCF Done: -1037.40399140 Eh
Zero-point correction 0.246057 Eh
Thermal correction to Energy 0.264274 Eh
Thermal correction to Enthalpy 0.265219 Eh
Thermal correction to Gibbs Free Energy 0.198815 Eh
Sum of electronic and zero-point Energies -1037.157935 Eh
Sum of electronic and thermal Energies -1037.139717 Eh
Sum of electronic and thermal Enthalpies -1037.138773 Eh
Sum of electronic and thermal Free Energies -1037.205176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2476 1.1049 0.2350 5.3678

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2489 -115.9102 -117.7518 -3.7945 7.7850 -5.5250

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