GENERAL INFO

Title: 000193125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116206
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 N 2 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: -910.881859229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8302 1.1396 -5.9933 9.1581

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0578 -89.9113 -107.7477 -0.9418 5.8727 12.5314

JOB |

Energies

Energy Value Units
SCF Done: -910.881835881 Eh
Zero-point correction 0.223478 Eh
Thermal correction to Energy 0.241183 Eh
Thermal correction to Enthalpy 0.242127 Eh
Thermal correction to Gibbs Free Energy 0.174636 Eh
Sum of electronic and zero-point Energies -910.658358 Eh
Sum of electronic and thermal Energies -910.640653 Eh
Sum of electronic and thermal Enthalpies -910.639709 Eh
Sum of electronic and thermal Free Energies -910.707200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3031 -2.9041 -5.9747 9.1575

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4762 -95.3544 -104.5838 -8.5822 -6.0542 -15.6919

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