GENERAL INFO

Title: 000004511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4889
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 N 3 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: -809.018535120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0095 1.7010 -0.0317 5.2905

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7338 -114.7510 -83.5611 -3.4954 0.1582 0.0209

JOB |

Energies

Energy Value Units
SCF Done: -809.018528719 Eh
Zero-point correction 0.127378 Eh
Thermal correction to Energy 0.139468 Eh
Thermal correction to Enthalpy 0.140412 Eh
Thermal correction to Gibbs Free Energy 0.087943 Eh
Sum of electronic and zero-point Energies -808.891151 Eh
Sum of electronic and thermal Energies -808.879061 Eh
Sum of electronic and thermal Enthalpies -808.878117 Eh
Sum of electronic and thermal Free Energies -808.930586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2814 3.1077 0.0350 5.2905

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7436 -109.9280 -83.5605 12.3909 0.1607 0.0276

Report data Creative Commons License
This HTML file Creative Commons License