GENERAL INFO

Title: 000066097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39658
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 N 1 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: -779.354057319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7760 2.5865 -0.7572 4.6391

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2326 -88.5632 -85.9942 -16.2219 3.4696 5.9061

JOB |

Energies

Energy Value Units
SCF Done: -779.354065557 Eh
Zero-point correction 0.193408 Eh
Thermal correction to Energy 0.208821 Eh
Thermal correction to Enthalpy 0.209765 Eh
Thermal correction to Gibbs Free Energy 0.150474 Eh
Sum of electronic and zero-point Energies -779.160657 Eh
Sum of electronic and thermal Energies -779.145245 Eh
Sum of electronic and thermal Enthalpies -779.144301 Eh
Sum of electronic and thermal Free Energies -779.203591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6430 2.8239 0.5259 4.6393

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5126 -91.3833 -84.9402 16.0622 1.6257 -5.6357

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