GENERAL INFO

Title: 000264671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162621
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19N7O
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: -1002.09015883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8312 -4.5711 0.3407 4.9361

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8954 -122.1266 -134.5311 -9.8184 1.8844 0.5040

JOB |

Energies

Energy Value Units
SCF Done: -1002.09009081 Eh
Zero-point correction 0.328004 Eh
Thermal correction to Energy 0.350447 Eh
Thermal correction to Enthalpy 0.351392 Eh
Thermal correction to Gibbs Free Energy 0.273805 Eh
Sum of electronic and zero-point Energies -1001.762087 Eh
Sum of electronic and thermal Energies -1001.739643 Eh
Sum of electronic and thermal Enthalpies -1001.738699 Eh
Sum of electronic and thermal Free Energies -1001.816286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1320 4.4505 0.0809 4.9355

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8103 -120.6785 -134.4529 -11.8099 -1.1279 -1.4916

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