GENERAL INFO

Title: 000233111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135623
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10N2O3
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: -721.384175109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5995 -1.7262 0.9526 4.1041

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4862 -100.6873 -85.3995 4.8405 -8.2256 -7.4698

JOB |

Energies

Energy Value Units
SCF Done: -721.384151707 Eh
Zero-point correction 0.189671 Eh
Thermal correction to Energy 0.202692 Eh
Thermal correction to Enthalpy 0.203636 Eh
Thermal correction to Gibbs Free Energy 0.148531 Eh
Sum of electronic and zero-point Energies -721.194481 Eh
Sum of electronic and thermal Energies -721.181460 Eh
Sum of electronic and thermal Enthalpies -721.180516 Eh
Sum of electronic and thermal Free Energies -721.235621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5580 -1.7052 -1.1305 4.1043

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5046 -101.9434 -83.9477 -4.4371 -8.6130 5.6099

Report data Creative Commons License
This HTML file Creative Commons License