GENERAL INFO

Title: 000130714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75534
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 N 4 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: -836.256607171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8731 -0.6377 2.1904 4.4950

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3961 -102.6224 -118.1953 -3.2058 9.0043 -2.5468

JOB |

Energies

Energy Value Units
SCF Done: -836.256594166 Eh
Zero-point correction 0.281052 Eh
Thermal correction to Energy 0.297943 Eh
Thermal correction to Enthalpy 0.298887 Eh
Thermal correction to Gibbs Free Energy 0.237298 Eh
Sum of electronic and zero-point Energies -835.975542 Eh
Sum of electronic and thermal Energies -835.958651 Eh
Sum of electronic and thermal Enthalpies -835.957707 Eh
Sum of electronic and thermal Free Energies -836.019296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8684 0.7641 -2.1580 4.4951

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7319 -102.3793 -118.2915 3.4456 -8.5480 -2.0920

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