GENERAL INFO

Title: 000000017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5377
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 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: -625.814321944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2730 1.2103 -1.1537 2.1015

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2949 -57.6959 -73.4202 4.1600 -5.2419 -0.8511

JOB |

Energies

Energy Value Units
SCF Done: -625.814324019 Eh
Zero-point correction 0.134881 Eh
Thermal correction to Energy 0.145890 Eh
Thermal correction to Enthalpy 0.146834 Eh
Thermal correction to Gibbs Free Energy 0.096582 Eh
Sum of electronic and zero-point Energies -625.679443 Eh
Sum of electronic and thermal Energies -625.668434 Eh
Sum of electronic and thermal Enthalpies -625.667490 Eh
Sum of electronic and thermal Free Energies -625.717742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2297 1.2171 -1.1928 2.1015

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7902 -57.7491 -72.8863 3.7513 -5.4691 -1.2839

Report data Creative Commons License
This HTML file Creative Commons License