GENERAL INFO

Title: 000027628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18461
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 N 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: -777.137542118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6355 3.9465 -1.0051 4.3886

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5152 -88.9603 -109.9705 -4.9409 2.7639 -7.4138

JOB |

Energies

Energy Value Units
SCF Done: -777.137533291 Eh
Zero-point correction 0.262704 Eh
Thermal correction to Energy 0.278809 Eh
Thermal correction to Enthalpy 0.279753 Eh
Thermal correction to Gibbs Free Energy 0.217931 Eh
Sum of electronic and zero-point Energies -776.874829 Eh
Sum of electronic and thermal Energies -776.858724 Eh
Sum of electronic and thermal Enthalpies -776.857780 Eh
Sum of electronic and thermal Free Energies -776.919602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7594 -4.0199 0.0869 4.3889

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1261 -86.6583 -112.3561 -6.1089 -0.2264 0.1870

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