GENERAL INFO

Title: 000262350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168490
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11NO4
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: -742.391713387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2291 6.9862 0.1675 8.7280

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0603 -86.1639 -87.4465 -0.6568 0.5665 4.7358

JOB |

Energies

Energy Value Units
SCF Done: -742.391723617 Eh
Zero-point correction 0.195946 Eh
Thermal correction to Energy 0.210364 Eh
Thermal correction to Enthalpy 0.211309 Eh
Thermal correction to Gibbs Free Energy 0.154370 Eh
Sum of electronic and zero-point Energies -742.195778 Eh
Sum of electronic and thermal Energies -742.181359 Eh
Sum of electronic and thermal Enthalpies -742.180415 Eh
Sum of electronic and thermal Free Energies -742.237354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3412 6.9022 0.0949 8.7280

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8495 -87.3040 -87.4721 0.0714 0.5746 4.4946

Report data Creative Commons License
This HTML file Creative Commons License