GENERAL INFO

Title: 000039688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26099
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: -986.876420103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4302 8.7930 -1.3155 9.0051

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4113 -126.4467 -114.0469 -11.3555 5.8631 0.8430

JOB |

Energies

Energy Value Units
SCF Done: -986.876467425 Eh
Zero-point correction 0.237386 Eh
Thermal correction to Energy 0.253764 Eh
Thermal correction to Enthalpy 0.254708 Eh
Thermal correction to Gibbs Free Energy 0.193319 Eh
Sum of electronic and zero-point Energies -986.639081 Eh
Sum of electronic and thermal Energies -986.622703 Eh
Sum of electronic and thermal Enthalpies -986.621759 Eh
Sum of electronic and thermal Free Energies -986.683148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4149 -8.9795 -0.5373 9.0051

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6597 -128.9927 -114.4393 12.5253 -3.5193 -1.9012

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