GENERAL INFO

Title: 000097239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62593
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 N 2 O 4
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: -758.361558900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7609 7.2385 -1.1926 10.6794

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5911 -82.7903 -87.2586 -3.2829 0.1028 -1.0283

JOB |

Energies

Energy Value Units
SCF Done: -758.361549883 Eh
Zero-point correction 0.185086 Eh
Thermal correction to Energy 0.198794 Eh
Thermal correction to Enthalpy 0.199738 Eh
Thermal correction to Gibbs Free Energy 0.143785 Eh
Sum of electronic and zero-point Energies -758.176464 Eh
Sum of electronic and thermal Energies -758.162756 Eh
Sum of electronic and thermal Enthalpies -758.161812 Eh
Sum of electronic and thermal Free Energies -758.217765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4781 7.6248 -0.0047 10.6798

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9357 -82.0664 -87.4730 3.9929 0.0066 0.0206

Report data Creative Commons License
This HTML file Creative Commons License