GENERAL INFO

Title: 000252112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154538
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H9N5O4
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: -845.786505890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5285 3.6575 1.8522 4.1337

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3803 -95.7818 -93.1038 -5.3760 4.0469 -1.5329

JOB |

Energies

Energy Value Units
SCF Done: -845.786499277 Eh
Zero-point correction 0.180216 Eh
Thermal correction to Energy 0.195308 Eh
Thermal correction to Enthalpy 0.196252 Eh
Thermal correction to Gibbs Free Energy 0.135991 Eh
Sum of electronic and zero-point Energies -845.606283 Eh
Sum of electronic and thermal Energies -845.591192 Eh
Sum of electronic and thermal Enthalpies -845.590247 Eh
Sum of electronic and thermal Free Energies -845.650509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4953 -3.4230 2.2643 4.1339

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6165 -95.4151 -93.4530 -5.3768 -3.5044 1.8967

Report data Creative Commons License
This HTML file Creative Commons License