GENERAL INFO

Title: 000225035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134938
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10N2O3
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: -607.222767948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2952 -1.5518 0.3862 2.0578

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1074 -80.9135 -68.3883 -6.6506 -4.5087 0.1089

JOB |

Energies

Energy Value Units
SCF Done: -607.222793911 Eh
Zero-point correction 0.172903 Eh
Thermal correction to Energy 0.184386 Eh
Thermal correction to Enthalpy 0.185331 Eh
Thermal correction to Gibbs Free Energy 0.135019 Eh
Sum of electronic and zero-point Energies -607.049891 Eh
Sum of electronic and thermal Energies -607.038407 Eh
Sum of electronic and thermal Enthalpies -607.037463 Eh
Sum of electronic and thermal Free Energies -607.087775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4067 -1.4290 -0.4637 2.0581

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8714 -82.0349 -68.6049 6.7102 -4.6417 0.1260

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