GENERAL INFO

Title: 000287703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184670
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N4O5
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: -1021.40077305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.4138 -0.0241 5.2570 14.4072

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3431 -109.1102 -116.0436 -9.2591 -12.6805 2.3999

JOB |

Energies

Energy Value Units
SCF Done: -1021.40068476 Eh
Zero-point correction 0.258146 Eh
Thermal correction to Energy 0.276677 Eh
Thermal correction to Enthalpy 0.277621 Eh
Thermal correction to Gibbs Free Energy 0.210711 Eh
Sum of electronic and zero-point Energies -1021.142539 Eh
Sum of electronic and thermal Energies -1021.124008 Eh
Sum of electronic and thermal Enthalpies -1021.123064 Eh
Sum of electronic and thermal Free Energies -1021.189974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.4817 -2.7634 -4.2647 14.4077

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2176 -106.4456 -117.5878 7.0896 11.9603 0.8957

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