GENERAL INFO

Title: 000057413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35942
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 N 4 O 4
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: -789.081776685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.0586 2.4489 0.8898 11.3615

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2884 -75.4214 -83.7990 -3.8776 15.2140 8.1860

JOB |

Energies

Energy Value Units
SCF Done: -789.081773769 Eh
Zero-point correction 0.132753 Eh
Thermal correction to Energy 0.147577 Eh
Thermal correction to Enthalpy 0.148521 Eh
Thermal correction to Gibbs Free Energy 0.088461 Eh
Sum of electronic and zero-point Energies -788.949021 Eh
Sum of electronic and thermal Energies -788.934197 Eh
Sum of electronic and thermal Enthalpies -788.933253 Eh
Sum of electronic and thermal Free Energies -788.993312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.1270 -2.1628 0.7707 11.3614

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8185 -75.2379 -84.4761 -3.8671 -14.1741 -7.3341

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