GENERAL INFO

Title: 000125167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76931
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: -779.470208239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6176 1.6245 -1.1675 3.2945

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9172 -109.4039 -84.7099 -1.6513 1.2963 -0.9490

JOB |

Energies

Energy Value Units
SCF Done: -779.470238210 Eh
Zero-point correction 0.196627 Eh
Thermal correction to Energy 0.210804 Eh
Thermal correction to Enthalpy 0.211748 Eh
Thermal correction to Gibbs Free Energy 0.154345 Eh
Sum of electronic and zero-point Energies -779.273612 Eh
Sum of electronic and thermal Energies -779.259435 Eh
Sum of electronic and thermal Enthalpies -779.258490 Eh
Sum of electronic and thermal Free Energies -779.315893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5848 -1.7141 1.1115 3.2947

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7877 -109.1980 -84.7736 2.4647 -1.0277 -0.8058

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