GENERAL INFO

Title: 000245297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148558
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: -530.803719340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3373 -2.2281 -0.9090 6.7788

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3821 -57.7909 -68.9484 1.6470 0.9995 -1.0069

JOB |

Energies

Energy Value Units
SCF Done: -530.803730257 Eh
Zero-point correction 0.144003 Eh
Thermal correction to Energy 0.154416 Eh
Thermal correction to Enthalpy 0.155360 Eh
Thermal correction to Gibbs Free Energy 0.107983 Eh
Sum of electronic and zero-point Energies -530.659728 Eh
Sum of electronic and thermal Energies -530.649314 Eh
Sum of electronic and thermal Enthalpies -530.648370 Eh
Sum of electronic and thermal Free Energies -530.695747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2790 -2.4040 0.8641 6.7787

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4695 -58.3362 -68.9285 -1.9994 1.1236 0.7228

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