GENERAL INFO

Title: 000134629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72375
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -987.062317130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5579 0.2741 -1.4503 3.8519

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9016 -106.3418 -120.9683 0.9381 -6.8888 8.8018

JOB |

Energies

Energy Value Units
SCF Done: -987.062359775 Eh
Zero-point correction 0.237587 Eh
Thermal correction to Energy 0.255342 Eh
Thermal correction to Enthalpy 0.256286 Eh
Thermal correction to Gibbs Free Energy 0.188482 Eh
Sum of electronic and zero-point Energies -986.824773 Eh
Sum of electronic and thermal Energies -986.807018 Eh
Sum of electronic and thermal Enthalpies -986.806074 Eh
Sum of electronic and thermal Free Energies -986.873878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5849 0.2210 -1.3926 3.8522

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9120 -102.8598 -125.0147 -0.2756 6.4289 -3.8115

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