GENERAL INFO

Title: 000273066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170769
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6N4O4
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: -789.308336188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8918 -4.5533 4.4417 7.4570

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8569 -78.8119 -88.4591 21.8964 -11.6387 0.6360

JOB |

Energies

Energy Value Units
SCF Done: -789.308353498 Eh
Zero-point correction 0.139759 Eh
Thermal correction to Energy 0.153261 Eh
Thermal correction to Enthalpy 0.154205 Eh
Thermal correction to Gibbs Free Energy 0.097711 Eh
Sum of electronic and zero-point Energies -789.168594 Eh
Sum of electronic and thermal Energies -789.155093 Eh
Sum of electronic and thermal Enthalpies -789.154148 Eh
Sum of electronic and thermal Free Energies -789.210643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6310 6.0415 -2.4337 7.4570

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2465 -81.6188 -87.7676 -23.6889 2.6971 5.5395

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