GENERAL INFO

Title: 000183760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113105
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 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: -768.055951989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4786 -3.4990 -0.0049 4.2879

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0272 -80.2484 -84.9214 -12.1835 -0.0245 -0.0040

JOB |

Energies

Energy Value Units
SCF Done: -768.055952609 Eh
Zero-point correction 0.128009 Eh
Thermal correction to Energy 0.140106 Eh
Thermal correction to Enthalpy 0.141050 Eh
Thermal correction to Gibbs Free Energy 0.087630 Eh
Sum of electronic and zero-point Energies -767.927943 Eh
Sum of electronic and thermal Energies -767.915847 Eh
Sum of electronic and thermal Enthalpies -767.914903 Eh
Sum of electronic and thermal Free Energies -767.968323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4682 3.5063 0.0015 4.2880

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6053 -80.1904 -84.9214 -12.0037 -0.0064 -0.0012

Report data Creative Commons License
This HTML file Creative Commons License