GENERAL INFO

Title: 000261811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168912
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10N4O4
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: -905.966725613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0005 -2.1599 2.1599

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8116 -105.8909 -104.7629 -16.0846 0.0023 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -905.966697917 Eh
Zero-point correction 0.206187 Eh
Thermal correction to Energy 0.222403 Eh
Thermal correction to Enthalpy 0.223347 Eh
Thermal correction to Gibbs Free Energy 0.162148 Eh
Sum of electronic and zero-point Energies -905.760511 Eh
Sum of electronic and thermal Energies -905.744295 Eh
Sum of electronic and thermal Enthalpies -905.743351 Eh
Sum of electronic and thermal Free Energies -905.804550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0004 2.1599 2.1599

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0651 -102.6382 -104.5406 16.8577 -0.0025 0.0002

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