GENERAL INFO

Title: 000029661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22268
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 N 2 O 5
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: -756.084451957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6311 8.8100 1.6224 9.6661

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1589 -80.1612 -79.9701 4.2569 0.0231 -0.7282

JOB |

Energies

Energy Value Units
SCF Done: -756.084479572 Eh
Zero-point correction 0.155056 Eh
Thermal correction to Energy 0.168024 Eh
Thermal correction to Enthalpy 0.168968 Eh
Thermal correction to Gibbs Free Energy 0.113675 Eh
Sum of electronic and zero-point Energies -755.929424 Eh
Sum of electronic and thermal Energies -755.916455 Eh
Sum of electronic and thermal Enthalpies -755.915511 Eh
Sum of electronic and thermal Free Energies -755.970805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3127 9.0748 0.3187 9.6658

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1693 -79.4523 -79.7142 -2.7548 -0.1936 -0.1062

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