GENERAL INFO

Title: 000068931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42975
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 N 5 O 3
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: -845.392817991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8051 -2.6629 0.0045 7.3075

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8986 -98.8100 -98.3563 -22.6984 0.0676 0.0368

JOB |

Energies

Energy Value Units
SCF Done: -845.392817153 Eh
Zero-point correction 0.161838 Eh
Thermal correction to Energy 0.176232 Eh
Thermal correction to Enthalpy 0.177177 Eh
Thermal correction to Gibbs Free Energy 0.118273 Eh
Sum of electronic and zero-point Energies -845.230979 Eh
Sum of electronic and thermal Energies -845.216585 Eh
Sum of electronic and thermal Enthalpies -845.215641 Eh
Sum of electronic and thermal Free Energies -845.274544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8142 2.6395 0.0035 7.3075

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9555 -98.5120 -98.3562 22.5229 0.0042 -0.0026

Report data Creative Commons License
This HTML file Creative Commons License