GENERAL INFO

Title: 000193222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116142
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 N 4 O 3
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: -871.187090168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2005 3.9026 -1.6428 5.9644

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6337 -91.2309 -106.8373 -5.1749 6.5907 -0.3074

JOB |

Energies

Energy Value Units
SCF Done: -871.187040098 Eh
Zero-point correction 0.249931 Eh
Thermal correction to Energy 0.267686 Eh
Thermal correction to Enthalpy 0.268631 Eh
Thermal correction to Gibbs Free Energy 0.202318 Eh
Sum of electronic and zero-point Energies -870.937109 Eh
Sum of electronic and thermal Energies -870.919354 Eh
Sum of electronic and thermal Enthalpies -870.918409 Eh
Sum of electronic and thermal Free Energies -870.984722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3914 0.5566 -2.4894 5.9644

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5533 -100.5362 -104.9758 -3.6623 -7.3906 -4.1143

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