GENERAL INFO

Title: 000053456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33346
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 N 3 O 4
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: -889.698268595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6241 0.9926 -0.4631 6.7141

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9124 -108.8215 -100.5958 -1.8821 -6.5680 -1.7003

JOB |

Energies

Energy Value Units
SCF Done: -889.698286676 Eh
Zero-point correction 0.207885 Eh
Thermal correction to Energy 0.225981 Eh
Thermal correction to Enthalpy 0.226926 Eh
Thermal correction to Gibbs Free Energy 0.159804 Eh
Sum of electronic and zero-point Energies -889.490401 Eh
Sum of electronic and thermal Energies -889.472305 Eh
Sum of electronic and thermal Enthalpies -889.471361 Eh
Sum of electronic and thermal Free Energies -889.538483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6354 0.9187 0.4576 6.7143

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9488 -107.2924 -103.5650 0.4474 -7.8303 -3.4967

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