GENERAL INFO

Title: 000193799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115787
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: -681.032078510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3098 -0.8814 -0.6615 3.4885

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1058 -70.0321 -74.6462 23.0207 15.2742 1.4133

JOB |

Energies

Energy Value Units
SCF Done: -681.032062510 Eh
Zero-point correction 0.151486 Eh
Thermal correction to Energy 0.163104 Eh
Thermal correction to Enthalpy 0.164048 Eh
Thermal correction to Gibbs Free Energy 0.111025 Eh
Sum of electronic and zero-point Energies -680.880577 Eh
Sum of electronic and thermal Energies -680.868959 Eh
Sum of electronic and thermal Enthalpies -680.868015 Eh
Sum of electronic and thermal Free Energies -680.921037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3280 1.0461 -0.0026 3.4885

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9387 -68.9914 -74.6082 27.1377 0.0058 0.0041

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