GENERAL INFO

Title: 000079330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51432
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 N 1 O 3
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: -589.851517675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4221 -0.0868 -0.0015 6.4227

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2070 -66.2397 -70.8092 11.8706 0.0039 -0.0021

JOB |

Energies

Energy Value Units
SCF Done: -589.851522967 Eh
Zero-point correction 0.158829 Eh
Thermal correction to Energy 0.170124 Eh
Thermal correction to Enthalpy 0.171068 Eh
Thermal correction to Gibbs Free Energy 0.120792 Eh
Sum of electronic and zero-point Energies -589.692694 Eh
Sum of electronic and thermal Energies -589.681399 Eh
Sum of electronic and thermal Enthalpies -589.680455 Eh
Sum of electronic and thermal Free Energies -589.730731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4188 0.2254 0.0015 6.4228

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8211 -66.7489 -70.8093 -11.9303 -0.0044 -0.0022

Report data Creative Commons License
This HTML file Creative Commons License