GENERAL INFO

Title: 000277970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177297
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10N2O4
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: -682.153574373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9143 4.9302 0.3251 5.0248

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0186 -75.1830 -77.9312 2.7575 0.0386 0.7371

JOB |

Energies

Energy Value Units
SCF Done: -682.153497078 Eh
Zero-point correction 0.176812 Eh
Thermal correction to Energy 0.187849 Eh
Thermal correction to Enthalpy 0.188794 Eh
Thermal correction to Gibbs Free Energy 0.138383 Eh
Sum of electronic and zero-point Energies -681.976685 Eh
Sum of electronic and thermal Energies -681.965648 Eh
Sum of electronic and thermal Enthalpies -681.964704 Eh
Sum of electronic and thermal Free Energies -682.015114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0737 4.8343 0.8509 5.0247

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8098 -75.6613 -77.8355 3.0866 1.2572 0.7851

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