GENERAL INFO

Title: 000129094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67356
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 N 2 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: -681.075997189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5715 3.6825 0.0811 4.4922

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1263 -75.3491 -75.8429 -4.1310 -5.0342 -0.0866

JOB |

Energies

Energy Value Units
SCF Done: -681.076002360 Eh
Zero-point correction 0.152946 Eh
Thermal correction to Energy 0.164049 Eh
Thermal correction to Enthalpy 0.164993 Eh
Thermal correction to Gibbs Free Energy 0.115019 Eh
Sum of electronic and zero-point Energies -680.923057 Eh
Sum of electronic and thermal Energies -680.911953 Eh
Sum of electronic and thermal Enthalpies -680.911009 Eh
Sum of electronic and thermal Free Energies -680.960983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6811 -3.6036 0.0713 4.4922

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6622 -75.3171 -75.7733 -4.2264 5.0266 -0.0860

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