GENERAL INFO

Title: 000203431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120764
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: -682.239406843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4334 -4.5662 0.4075 4.6048

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9839 -89.0512 -75.6209 -2.6373 -1.8284 4.3094

JOB |

Energies

Energy Value Units
SCF Done: -682.239422118 Eh
Zero-point correction 0.169340 Eh
Thermal correction to Energy 0.184112 Eh
Thermal correction to Enthalpy 0.185056 Eh
Thermal correction to Gibbs Free Energy 0.125830 Eh
Sum of electronic and zero-point Energies -682.070082 Eh
Sum of electronic and thermal Energies -682.055310 Eh
Sum of electronic and thermal Enthalpies -682.054366 Eh
Sum of electronic and thermal Free Energies -682.113592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6975 1.9623 1.9194 4.6050

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4537 -74.0726 -76.1424 5.3122 4.4997 0.6719

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