GENERAL INFO

Title: 000101243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80912
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: -704.344294740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5163 0.6403 0.0250 0.8230

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3923 -85.7453 -82.0597 19.8001 0.9652 -0.5109

JOB |

Energies

Energy Value Units
SCF Done: -704.344288675 Eh
Zero-point correction 0.190472 Eh
Thermal correction to Energy 0.205190 Eh
Thermal correction to Enthalpy 0.206134 Eh
Thermal correction to Gibbs Free Energy 0.145775 Eh
Sum of electronic and zero-point Energies -704.153817 Eh
Sum of electronic and thermal Energies -704.139099 Eh
Sum of electronic and thermal Enthalpies -704.138155 Eh
Sum of electronic and thermal Free Energies -704.198514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5311 -0.6286 0.0099 0.8230

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4189 -86.7200 -82.0138 -19.2740 0.0711 -0.0580

Report data Creative Commons License
This HTML file Creative Commons License