GENERAL INFO

Title: 000267163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165344
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: -530.725727655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9439 1.1700 0.0102 8.0296

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3409 -56.3415 -66.6443 5.5272 -0.0129 0.0132

JOB |

Energies

Energy Value Units
SCF Done: -530.725717242 Eh
Zero-point correction 0.143152 Eh
Thermal correction to Energy 0.153391 Eh
Thermal correction to Enthalpy 0.154335 Eh
Thermal correction to Gibbs Free Energy 0.106493 Eh
Sum of electronic and zero-point Energies -530.582565 Eh
Sum of electronic and thermal Energies -530.572327 Eh
Sum of electronic and thermal Enthalpies -530.571382 Eh
Sum of electronic and thermal Free Energies -530.619224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9817 0.8746 -0.0001 8.0294

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9590 -56.8713 -66.6443 -6.0557 -0.0003 -0.0006

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