GENERAL INFO

Title: 000292380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181173
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10N4O4
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: -943.830069707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6211 -0.3530 1.9532 8.8467

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7161 -121.7449 -108.1857 -6.3081 -0.7355 0.3507

JOB |

Energies

Energy Value Units
SCF Done: -943.830075290 Eh
Zero-point correction 0.207868 Eh
Thermal correction to Energy 0.224659 Eh
Thermal correction to Enthalpy 0.225603 Eh
Thermal correction to Gibbs Free Energy 0.162414 Eh
Sum of electronic and zero-point Energies -943.622208 Eh
Sum of electronic and thermal Energies -943.605417 Eh
Sum of electronic and thermal Enthalpies -943.604472 Eh
Sum of electronic and thermal Free Energies -943.667661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5882 -0.3802 2.0888 8.8467

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3825 -121.6993 -108.1593 -6.5550 -0.7593 -0.0146

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