GENERAL INFO

Title: 000047700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31063
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: -681.079331690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8760 1.4154 1.1161 6.1463

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3727 -77.5789 -73.5438 -4.0055 6.1368 1.2917

JOB |

Energies

Energy Value Units
SCF Done: -681.079339337 Eh
Zero-point correction 0.152419 Eh
Thermal correction to Energy 0.164531 Eh
Thermal correction to Enthalpy 0.165476 Eh
Thermal correction to Gibbs Free Energy 0.112959 Eh
Sum of electronic and zero-point Energies -680.926920 Eh
Sum of electronic and thermal Energies -680.914808 Eh
Sum of electronic and thermal Enthalpies -680.913864 Eh
Sum of electronic and thermal Free Energies -680.966381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8484 -1.8461 0.4071 6.1463

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8041 -75.0864 -76.6264 -0.5262 -7.7389 -2.1407

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