GENERAL INFO

Title: 000095915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64737
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 N 4 O 2
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: -949.326211640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3579 -2.0597 0.0011 9.5819

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9496 -115.2537 -126.8967 -9.4566 0.0093 0.0030

JOB |

Energies

Energy Value Units
SCF Done: -949.326219586 Eh
Zero-point correction 0.288142 Eh
Thermal correction to Energy 0.307437 Eh
Thermal correction to Enthalpy 0.308381 Eh
Thermal correction to Gibbs Free Energy 0.238380 Eh
Sum of electronic and zero-point Energies -949.038077 Eh
Sum of electronic and thermal Energies -949.018783 Eh
Sum of electronic and thermal Enthalpies -949.017838 Eh
Sum of electronic and thermal Free Energies -949.087839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3284 2.1896 0.0011 9.5819

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8498 -115.3102 -126.8969 -9.7811 -0.0093 -0.0030

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