GENERAL INFO

Title: 000157302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95082
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 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: -754.879452875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4461 3.5351 0.8087 10.1183

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3634 -84.2405 -82.4671 -1.9962 -0.4760 2.5957

JOB |

Energies

Energy Value Units
SCF Done: -754.879426903 Eh
Zero-point correction 0.131719 Eh
Thermal correction to Energy 0.144443 Eh
Thermal correction to Enthalpy 0.145387 Eh
Thermal correction to Gibbs Free Energy 0.091081 Eh
Sum of electronic and zero-point Energies -754.747708 Eh
Sum of electronic and thermal Energies -754.734984 Eh
Sum of electronic and thermal Enthalpies -754.734039 Eh
Sum of electronic and thermal Free Energies -754.788346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0099 -4.6037 -0.1159 10.1186

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9579 -82.8978 -82.5348 4.1496 -0.9590 2.3003

Report data Creative Commons License
This HTML file Creative Commons License