GENERAL INFO

Title: 000037182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23320
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 N 3 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: -735.058712476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2272 7.6500 -0.1511 7.9691

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4627 -70.9985 -81.6993 5.7505 1.3655 0.6365

JOB |

Energies

Energy Value Units
SCF Done: -735.058720485 Eh
Zero-point correction 0.145255 Eh
Thermal correction to Energy 0.158008 Eh
Thermal correction to Enthalpy 0.158952 Eh
Thermal correction to Gibbs Free Energy 0.105694 Eh
Sum of electronic and zero-point Energies -734.913465 Eh
Sum of electronic and thermal Energies -734.900712 Eh
Sum of electronic and thermal Enthalpies -734.899768 Eh
Sum of electronic and thermal Free Energies -734.953026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3729 7.6046 -0.2113 7.9691

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3671 -71.5258 -81.6126 -5.9904 1.6655 -1.1510

Report data Creative Commons License
This HTML file Creative Commons License