GENERAL INFO

Title: 000122257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92036
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 N 6 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: -1132.95489920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9273 2.0928 2.1135 3.5442

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3802 -119.3232 -142.7284 6.1184 2.6034 -5.0760

JOB |

Energies

Energy Value Units
SCF Done: -1132.95489372 Eh
Zero-point correction 0.299347 Eh
Thermal correction to Energy 0.320088 Eh
Thermal correction to Enthalpy 0.321032 Eh
Thermal correction to Gibbs Free Energy 0.247090 Eh
Sum of electronic and zero-point Energies -1132.655547 Eh
Sum of electronic and thermal Energies -1132.634806 Eh
Sum of electronic and thermal Enthalpies -1132.633862 Eh
Sum of electronic and thermal Free Energies -1132.707804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9371 2.0822 -2.1152 3.5443

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8719 -119.6846 -142.7432 -5.7972 2.3080 5.3714

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