GENERAL INFO

Title: 000099482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63461
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 N 4 O 4
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: -865.215743700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6012 2.9640 0.5573 3.0753

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0375 -103.0501 -94.2520 -2.7622 7.7625 -0.0581

JOB |

Energies

Energy Value Units
SCF Done: -865.215735690 Eh
Zero-point correction 0.150339 Eh
Thermal correction to Energy 0.164061 Eh
Thermal correction to Enthalpy 0.165005 Eh
Thermal correction to Gibbs Free Energy 0.108108 Eh
Sum of electronic and zero-point Energies -865.065397 Eh
Sum of electronic and thermal Energies -865.051675 Eh
Sum of electronic and thermal Enthalpies -865.050731 Eh
Sum of electronic and thermal Free Energies -865.107628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6756 -2.7467 -1.2069 3.0753

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7439 -102.3003 -95.2009 3.9146 -7.7534 -2.1249

Report data Creative Commons License
This HTML file Creative Commons License