GENERAL INFO

Title: 000236984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144850
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: -530.841283824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4710 -0.4398 0.0114 0.6445

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5608 -60.4107 -66.3836 -12.7319 0.4246 -0.2968

JOB |

Energies

Energy Value Units
SCF Done: -530.841276548 Eh
Zero-point correction 0.144409 Eh
Thermal correction to Energy 0.154896 Eh
Thermal correction to Enthalpy 0.155840 Eh
Thermal correction to Gibbs Free Energy 0.107843 Eh
Sum of electronic and zero-point Energies -530.696867 Eh
Sum of electronic and thermal Energies -530.686380 Eh
Sum of electronic and thermal Enthalpies -530.685436 Eh
Sum of electronic and thermal Free Energies -530.733434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4590 -0.4524 0.0065 0.6445

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9685 -61.0935 -66.3952 -12.4828 0.0034 -0.0353

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