GENERAL INFO

Title: 000101018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81088
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 N 3 O 3
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: -698.078177236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3428 -0.4360 -1.3422 1.9480

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4745 -75.0364 -81.6452 2.0901 1.8791 -2.7690

JOB |

Energies

Energy Value Units
SCF Done: -698.078181368 Eh
Zero-point correction 0.148327 Eh
Thermal correction to Energy 0.160158 Eh
Thermal correction to Enthalpy 0.161102 Eh
Thermal correction to Gibbs Free Energy 0.109644 Eh
Sum of electronic and zero-point Energies -697.929854 Eh
Sum of electronic and thermal Energies -697.918023 Eh
Sum of electronic and thermal Enthalpies -697.917079 Eh
Sum of electronic and thermal Free Energies -697.968537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2819 -0.3750 1.4181 1.9480

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1278 -74.8211 -82.2023 -1.9673 1.3884 2.7011

Report data Creative Commons License
This HTML file Creative Commons License