GENERAL INFO

Title: 000153337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98293
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 N 4 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: -944.920394818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4892 0.3237 1.3736 3.7638

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0086 -111.9686 -106.0123 4.7237 10.4809 3.2460

JOB |

Energies

Energy Value Units
SCF Done: -944.920376924 Eh
Zero-point correction 0.230661 Eh
Thermal correction to Energy 0.246837 Eh
Thermal correction to Enthalpy 0.247781 Eh
Thermal correction to Gibbs Free Energy 0.185793 Eh
Sum of electronic and zero-point Energies -944.689716 Eh
Sum of electronic and thermal Energies -944.673540 Eh
Sum of electronic and thermal Enthalpies -944.672596 Eh
Sum of electronic and thermal Free Energies -944.734584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4865 -0.3907 1.3636 3.7641

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1459 -111.5518 -106.7156 5.8281 -9.5608 -3.5630

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