GENERAL INFO

Title: 000255537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156449
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: -530.849820111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4984 3.5791 -1.1410 4.5115

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2188 -65.3070 -63.2782 5.4005 -0.4130 0.3418

JOB |

Energies

Energy Value Units
SCF Done: -530.849821816 Eh
Zero-point correction 0.145049 Eh
Thermal correction to Energy 0.155096 Eh
Thermal correction to Enthalpy 0.156040 Eh
Thermal correction to Gibbs Free Energy 0.108690 Eh
Sum of electronic and zero-point Energies -530.704773 Eh
Sum of electronic and thermal Energies -530.694726 Eh
Sum of electronic and thermal Enthalpies -530.693782 Eh
Sum of electronic and thermal Free Energies -530.741132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7982 -3.5371 -0.1021 4.5112

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0389 -66.2612 -63.1927 -6.2407 -0.4497 -0.3723

Report data Creative Commons License
This HTML file Creative Commons License