GENERAL INFO

Title: 000072074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46073
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 N 6 O 1
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: -983.687462255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0067 -0.7486 0.0011 0.7486

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.1181 -126.6447 -139.1762 -0.0001 0.1034 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -983.687462256 Eh
Zero-point correction 0.297133 Eh
Thermal correction to Energy 0.315865 Eh
Thermal correction to Enthalpy 0.316809 Eh
Thermal correction to Gibbs Free Energy 0.249327 Eh
Sum of electronic and zero-point Energies -983.390329 Eh
Sum of electronic and thermal Energies -983.371597 Eh
Sum of electronic and thermal Enthalpies -983.370653 Eh
Sum of electronic and thermal Free Energies -983.438135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0067 0.7486 0.0011 0.7486

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.1181 -126.6724 -139.1762 -0.0063 -0.1034 0.0003

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