GENERAL INFO

Title: 000077340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48115
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 N 2 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: -759.283545085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9523 -3.1178 -0.2059 3.2665

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1485 -106.1196 -93.5357 -17.3238 -1.1358 0.7118

JOB |

Energies

Energy Value Units
SCF Done: -759.283550284 Eh
Zero-point correction 0.193785 Eh
Thermal correction to Energy 0.207221 Eh
Thermal correction to Enthalpy 0.208165 Eh
Thermal correction to Gibbs Free Energy 0.152933 Eh
Sum of electronic and zero-point Energies -759.089765 Eh
Sum of electronic and thermal Energies -759.076330 Eh
Sum of electronic and thermal Enthalpies -759.075385 Eh
Sum of electronic and thermal Free Energies -759.130617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3788 -2.9609 0.0597 3.2667

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5472 -100.3328 -93.6078 19.7614 -0.3227 -1.5233

Report data Creative Commons License
This HTML file Creative Commons License