GENERAL INFO

Title: 000282075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191544
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10N4O4
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: -905.650520743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0859 -2.4959 0.0682 9.4228

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9208 -116.8639 -101.5669 -4.9296 -0.0985 -0.0080

JOB |

Energies

Energy Value Units
SCF Done: -905.650521340 Eh
Zero-point correction 0.199947 Eh
Thermal correction to Energy 0.215857 Eh
Thermal correction to Enthalpy 0.216801 Eh
Thermal correction to Gibbs Free Energy 0.154072 Eh
Sum of electronic and zero-point Energies -905.450574 Eh
Sum of electronic and thermal Energies -905.434665 Eh
Sum of electronic and thermal Enthalpies -905.433720 Eh
Sum of electronic and thermal Free Energies -905.496449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0931 -2.4708 0.0028 9.4228

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4105 -116.7090 -101.5660 5.1780 -0.0214 0.0051

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