GENERAL INFO

Title: 000219622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128741
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: -530.750001215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0951 0.3920 0.3529 7.1146

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4972 -57.9678 -66.7646 7.3484 0.2003 -0.0267

JOB |

Energies

Energy Value Units
SCF Done: -530.750011176 Eh
Zero-point correction 0.144217 Eh
Thermal correction to Energy 0.154247 Eh
Thermal correction to Enthalpy 0.155191 Eh
Thermal correction to Gibbs Free Energy 0.108448 Eh
Sum of electronic and zero-point Energies -530.605794 Eh
Sum of electronic and thermal Energies -530.595764 Eh
Sum of electronic and thermal Enthalpies -530.594820 Eh
Sum of electronic and thermal Free Energies -530.641563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0933 0.5511 0.0041 7.1146

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8531 -58.2399 -66.7568 -7.2413 0.0090 -0.0055

Report data Creative Commons License
This HTML file Creative Commons License