GENERAL INFO

Title: 000014994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9036
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 N 2 O 5
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: -872.675013393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7793 0.3814 0.0309 4.7946

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0314 -117.9303 -97.6181 -7.5051 0.0482 -0.2638

JOB |

Energies

Energy Value Units
SCF Done: -872.674982658 Eh
Zero-point correction 0.215445 Eh
Thermal correction to Energy 0.231416 Eh
Thermal correction to Enthalpy 0.232360 Eh
Thermal correction to Gibbs Free Energy 0.172456 Eh
Sum of electronic and zero-point Energies -872.459538 Eh
Sum of electronic and thermal Energies -872.443567 Eh
Sum of electronic and thermal Enthalpies -872.442622 Eh
Sum of electronic and thermal Free Energies -872.502527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7784 0.3972 -0.0021 4.7949

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5851 -120.1392 -97.6121 5.9510 -0.0050 -0.0037

Report data Creative Commons License
This HTML file Creative Commons License