GENERAL INFO

Title: 000234554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138113
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: -530.831906050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9706 -3.6958 0.0006 3.8211

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.2022 -63.2563 -66.2609 -2.3299 -0.0004 0.0020

JOB |

Energies

Energy Value Units
SCF Done: -530.831906298 Eh
Zero-point correction 0.144470 Eh
Thermal correction to Energy 0.154772 Eh
Thermal correction to Enthalpy 0.155716 Eh
Thermal correction to Gibbs Free Energy 0.107030 Eh
Sum of electronic and zero-point Energies -530.687437 Eh
Sum of electronic and thermal Energies -530.677134 Eh
Sum of electronic and thermal Enthalpies -530.676190 Eh
Sum of electronic and thermal Free Energies -530.724877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9733 -3.6951 0.0006 3.8211

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.9133 -63.2334 -66.2609 -1.7863 -0.0007 0.0012

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