GENERAL INFO

Title: 000223775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131533
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10N2O3
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: -645.176473784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2625 3.0842 -0.0024 3.0953

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6283 -74.9974 -77.8498 7.2858 -0.0016 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -645.176473162 Eh
Zero-point correction 0.174269 Eh
Thermal correction to Energy 0.187504 Eh
Thermal correction to Enthalpy 0.188448 Eh
Thermal correction to Gibbs Free Energy 0.133309 Eh
Sum of electronic and zero-point Energies -645.002204 Eh
Sum of electronic and thermal Energies -644.988969 Eh
Sum of electronic and thermal Enthalpies -644.988025 Eh
Sum of electronic and thermal Free Energies -645.043164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2915 3.0816 0.0004 3.0953

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6831 -75.0757 -77.8498 -7.0516 -0.0011 -0.0012

Report data Creative Commons License
This HTML file Creative Commons License