GENERAL INFO

Title: 000158397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97094
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: -682.285143800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7614 3.1828 -0.0300 3.6378

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6957 -84.1886 -70.1742 8.2964 -0.5312 2.5868

JOB |

Energies

Energy Value Units
SCF Done: -682.285145003 Eh
Zero-point correction 0.173204 Eh
Thermal correction to Energy 0.187171 Eh
Thermal correction to Enthalpy 0.188115 Eh
Thermal correction to Gibbs Free Energy 0.131632 Eh
Sum of electronic and zero-point Energies -682.111941 Eh
Sum of electronic and thermal Energies -682.097974 Eh
Sum of electronic and thermal Enthalpies -682.097030 Eh
Sum of electronic and thermal Free Energies -682.153513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9873 3.4231 0.7354 3.6377

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0803 -87.2903 -69.8084 2.6079 1.4715 -1.5650

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