GENERAL INFO

Title: 000145969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78965
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: -681.067570695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5971 1.1625 -2.0422 5.1629

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0025 -65.4054 -77.4851 4.6628 1.3925 -0.1617

JOB |

Energies

Energy Value Units
SCF Done: -681.067566377 Eh
Zero-point correction 0.153224 Eh
Thermal correction to Energy 0.164788 Eh
Thermal correction to Enthalpy 0.165732 Eh
Thermal correction to Gibbs Free Energy 0.115142 Eh
Sum of electronic and zero-point Energies -680.914342 Eh
Sum of electronic and thermal Energies -680.902779 Eh
Sum of electronic and thermal Enthalpies -680.901835 Eh
Sum of electronic and thermal Free Energies -680.952425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5785 1.3713 -1.9517 5.1626

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1010 -65.4688 -77.5407 4.4456 2.0152 1.0400

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