GENERAL INFO

Title: 000261085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169414
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8N2O2
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: -530.886543436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2572 0.8839 0.0035 6.3194

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8396 -68.6600 -66.2616 -7.2508 -0.0069 0.0034

JOB |

Energies

Energy Value Units
SCF Done: -530.886548295 Eh
Zero-point correction 0.146025 Eh
Thermal correction to Energy 0.155887 Eh
Thermal correction to Enthalpy 0.156831 Eh
Thermal correction to Gibbs Free Energy 0.110699 Eh
Sum of electronic and zero-point Energies -530.740524 Eh
Sum of electronic and thermal Energies -530.730661 Eh
Sum of electronic and thermal Enthalpies -530.729717 Eh
Sum of electronic and thermal Free Energies -530.775849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2430 0.9796 0.0035 6.3194

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8771 -68.9587 -66.2616 -7.2675 -0.0063 0.0032

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