GENERAL INFO

Title: 000201493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119525
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -683.301691946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9644 3.5659 -3.8745 6.5912

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0907 -86.7623 -75.0069 15.2404 -9.1134 5.0582

JOB |

Energies

Energy Value Units
SCF Done: -683.301675783 Eh
Zero-point correction 0.183000 Eh
Thermal correction to Energy 0.196080 Eh
Thermal correction to Enthalpy 0.197024 Eh
Thermal correction to Gibbs Free Energy 0.141157 Eh
Sum of electronic and zero-point Energies -683.118676 Eh
Sum of electronic and thermal Energies -683.105596 Eh
Sum of electronic and thermal Enthalpies -683.104651 Eh
Sum of electronic and thermal Free Energies -683.160519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9981 3.5083 -2.4806 6.5911

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3923 -71.5540 -79.7409 -5.5147 10.2750 0.7320

Report data Creative Commons License
This HTML file Creative Commons License