GENERAL INFO

Title: 000111059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88671
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 N 1 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: -704.236821128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2072 -1.5415 -0.5813 4.5182

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3665 -86.2638 -76.1769 4.6185 2.8136 -2.9349

JOB |

Energies

Energy Value Units
SCF Done: -704.236779871 Eh
Zero-point correction 0.191414 Eh
Thermal correction to Energy 0.204996 Eh
Thermal correction to Enthalpy 0.205941 Eh
Thermal correction to Gibbs Free Energy 0.149677 Eh
Sum of electronic and zero-point Energies -704.045366 Eh
Sum of electronic and thermal Energies -704.031784 Eh
Sum of electronic and thermal Enthalpies -704.030839 Eh
Sum of electronic and thermal Free Energies -704.087102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2259 1.5499 0.3903 4.5181

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1293 -87.2428 -75.3526 -5.3764 -1.2639 -0.6534

Report data Creative Commons License
This HTML file Creative Commons License