GENERAL INFO

Title: 000230309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140915
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12N4O4
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: -944.934483592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4691 -2.3516 0.1110 9.7573

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2770 -123.3054 -108.1772 -3.9334 -0.1445 -0.2634

JOB |

Energies

Energy Value Units
SCF Done: -944.934487539 Eh
Zero-point correction 0.229659 Eh
Thermal correction to Energy 0.246287 Eh
Thermal correction to Enthalpy 0.247231 Eh
Thermal correction to Gibbs Free Energy 0.183223 Eh
Sum of electronic and zero-point Energies -944.704829 Eh
Sum of electronic and thermal Energies -944.688201 Eh
Sum of electronic and thermal Enthalpies -944.687257 Eh
Sum of electronic and thermal Free Energies -944.751265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4737 -2.3340 -0.0867 9.7573

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1398 -123.1716 -108.1713 4.1310 0.0364 0.0484

Report data Creative Commons License
This HTML file Creative Commons License