GENERAL INFO

Title: 000066633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39270
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 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: -924.434466192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8706 -4.2168 0.0223 6.4424

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9839 -120.0869 -100.3537 17.8120 -0.5765 0.2883

JOB |

Energies

Energy Value Units
SCF Done: -924.434463582 Eh
Zero-point correction 0.166184 Eh
Thermal correction to Energy 0.181294 Eh
Thermal correction to Enthalpy 0.182238 Eh
Thermal correction to Gibbs Free Energy 0.121817 Eh
Sum of electronic and zero-point Energies -924.268280 Eh
Sum of electronic and thermal Energies -924.253170 Eh
Sum of electronic and thermal Enthalpies -924.252225 Eh
Sum of electronic and thermal Free Energies -924.312647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8644 4.2240 -0.0037 6.4424

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3771 -119.8552 -100.3541 17.8039 -0.0180 -0.0075

Report data Creative Commons License
This HTML file Creative Commons License