GENERAL INFO

Title: 000253141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158532
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10N2O3
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: -759.296364321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5034 4.8507 0.0049 5.0783

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6025 -101.6821 -98.5417 -9.1410 -0.5807 0.1139

JOB |

Energies

Energy Value Units
SCF Done: -759.296409659 Eh
Zero-point correction 0.191842 Eh
Thermal correction to Energy 0.205380 Eh
Thermal correction to Enthalpy 0.206324 Eh
Thermal correction to Gibbs Free Energy 0.151453 Eh
Sum of electronic and zero-point Energies -759.104568 Eh
Sum of electronic and thermal Energies -759.091029 Eh
Sum of electronic and thermal Enthalpies -759.090085 Eh
Sum of electronic and thermal Free Energies -759.144956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7481 -4.7680 -0.0019 5.0783

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7368 -100.1372 -98.5520 11.0961 0.0162 0.0064

Report data Creative Commons License
This HTML file Creative Commons License