GENERAL INFO

Title: 000001221
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1034
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 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: -682.280242384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9095 -3.5058 0.5979 5.2851

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8316 -69.1929 -75.7599 -3.3405 -3.1992 9.6002

JOB |

Energies

Energy Value Units
SCF Done: -682.280242470 Eh
Zero-point correction 0.172715 Eh
Thermal correction to Energy 0.186903 Eh
Thermal correction to Enthalpy 0.187847 Eh
Thermal correction to Gibbs Free Energy 0.129645 Eh
Sum of electronic and zero-point Energies -682.107528 Eh
Sum of electronic and thermal Energies -682.093339 Eh
Sum of electronic and thermal Enthalpies -682.092395 Eh
Sum of electronic and thermal Free Energies -682.150597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8563 3.5265 0.7922 5.2853

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4233 -69.0547 -76.4095 -3.4217 2.9110 -9.6806

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