GENERAL INFO

Title: 000083211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55561
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 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: -775.573560436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8110 4.2099 2.8680 5.8181

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2912 -94.6281 -90.6776 2.0063 -7.1111 2.7899

JOB |

Energies

Energy Value Units
SCF Done: -775.573553270 Eh
Zero-point correction 0.194790 Eh
Thermal correction to Energy 0.210270 Eh
Thermal correction to Enthalpy 0.211214 Eh
Thermal correction to Gibbs Free Energy 0.148999 Eh
Sum of electronic and zero-point Energies -775.378764 Eh
Sum of electronic and thermal Energies -775.363283 Eh
Sum of electronic and thermal Enthalpies -775.362339 Eh
Sum of electronic and thermal Free Energies -775.424554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8942 4.2500 -2.7223 5.8181

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7631 -94.4395 -91.0979 -2.2748 -6.8508 -2.7260

Report data Creative Commons License
This HTML file Creative Commons License