GENERAL INFO

Title: 000252369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154323
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: -530.844895873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6755 -2.5987 -0.8897 3.8345

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4707 -53.7441 -65.9199 10.7284 2.8726 2.3230

JOB |

Energies

Energy Value Units
SCF Done: -530.844882026 Eh
Zero-point correction 0.145393 Eh
Thermal correction to Energy 0.155328 Eh
Thermal correction to Enthalpy 0.156272 Eh
Thermal correction to Gibbs Free Energy 0.109913 Eh
Sum of electronic and zero-point Energies -530.699489 Eh
Sum of electronic and thermal Energies -530.689554 Eh
Sum of electronic and thermal Enthalpies -530.688610 Eh
Sum of electronic and thermal Free Energies -530.734969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3090 -1.9377 -0.0007 3.8346

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0581 -47.8804 -66.2757 5.0096 0.0381 -0.0154

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