GENERAL INFO

Title: 000235276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137544
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11N5O4
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: -961.172993528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5799 -5.8795 -4.8898 8.9137

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3551 -123.2751 -111.6795 27.3476 20.4105 -4.1703

JOB |

Energies

Energy Value Units
SCF Done: -961.172981442 Eh
Zero-point correction 0.218303 Eh
Thermal correction to Energy 0.236373 Eh
Thermal correction to Enthalpy 0.237317 Eh
Thermal correction to Gibbs Free Energy 0.170176 Eh
Sum of electronic and zero-point Energies -960.954678 Eh
Sum of electronic and thermal Energies -960.936609 Eh
Sum of electronic and thermal Enthalpies -960.935664 Eh
Sum of electronic and thermal Free Energies -961.002805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3007 -7.2111 2.9926 8.9136

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4783 -122.7565 -109.7196 -35.4410 12.6584 -0.7827

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