GENERAL INFO

Title: 000266725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165694
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: -905.725042336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.1901 0.0002 0.1901

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6524 -102.4838 -120.6491 0.0008 2.6005 -0.0025

JOB |

Energies

Energy Value Units
SCF Done: -905.725042807 Eh
Zero-point correction 0.195409 Eh
Thermal correction to Energy 0.213163 Eh
Thermal correction to Enthalpy 0.214107 Eh
Thermal correction to Gibbs Free Energy 0.148540 Eh
Sum of electronic and zero-point Energies -905.529633 Eh
Sum of electronic and thermal Energies -905.511880 Eh
Sum of electronic and thermal Enthalpies -905.510936 Eh
Sum of electronic and thermal Free Energies -905.576503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.1901 0.0002 0.1901

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6364 -102.4984 -120.6651 0.0000 -2.4771 0.0022

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