GENERAL INFO

Title: 000076810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48498
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: -681.115296307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7234 -2.9621 0.0022 4.7579

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1679 -75.3133 -74.0460 9.3476 0.0021 0.0121

JOB |

Energies

Energy Value Units
SCF Done: -681.115301128 Eh
Zero-point correction 0.151174 Eh
Thermal correction to Energy 0.163413 Eh
Thermal correction to Enthalpy 0.164357 Eh
Thermal correction to Gibbs Free Energy 0.111603 Eh
Sum of electronic and zero-point Energies -680.964127 Eh
Sum of electronic and thermal Energies -680.951888 Eh
Sum of electronic and thermal Enthalpies -680.950944 Eh
Sum of electronic and thermal Free Energies -681.003698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8059 2.8552 0.0022 4.7579

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7544 -75.2459 -74.0460 9.0253 -0.0017 -0.0112

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