GENERAL INFO

Title: 000066729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39186
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: -758.364370723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9948 5.4690 0.3943 8.1242

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6545 -81.3900 -87.3782 -6.8269 -2.1686 0.9387

JOB |

Energies

Energy Value Units
SCF Done: -758.364376249 Eh
Zero-point correction 0.185159 Eh
Thermal correction to Energy 0.198840 Eh
Thermal correction to Enthalpy 0.199784 Eh
Thermal correction to Gibbs Free Energy 0.144024 Eh
Sum of electronic and zero-point Energies -758.179217 Eh
Sum of electronic and thermal Energies -758.165537 Eh
Sum of electronic and thermal Enthalpies -758.164592 Eh
Sum of electronic and thermal Free Energies -758.220352 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5638 5.9200 0.0160 8.1242

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2167 -80.9426 -87.4254 -4.2658 -0.0659 -0.0184

Report data Creative Commons License
This HTML file Creative Commons License