GENERAL INFO

Title: 000273619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170438
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: -607.179045283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0712 3.2087 -1.0864 3.3883

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8782 -62.9828 -69.7538 1.0079 4.8675 0.0246

JOB |

Energies

Energy Value Units
SCF Done: -607.179030026 Eh
Zero-point correction 0.170162 Eh
Thermal correction to Energy 0.182611 Eh
Thermal correction to Enthalpy 0.183555 Eh
Thermal correction to Gibbs Free Energy 0.131522 Eh
Sum of electronic and zero-point Energies -607.008868 Eh
Sum of electronic and thermal Energies -606.996419 Eh
Sum of electronic and thermal Enthalpies -606.995475 Eh
Sum of electronic and thermal Free Energies -607.047508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0818 -3.1313 1.2917 3.3883

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0017 -63.8246 -70.5727 -2.2355 -5.1573 -0.4950

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