GENERAL INFO

Title: 000100678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81349
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 N 4 O 3
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: -1062.65244464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5267 1.7868 0.5386 2.4111

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5047 -124.0995 -136.8938 8.4003 -3.0853 4.4380

JOB |

Energies

Energy Value Units
SCF Done: -1062.65243456 Eh
Zero-point correction 0.300736 Eh
Thermal correction to Energy 0.321602 Eh
Thermal correction to Enthalpy 0.322547 Eh
Thermal correction to Gibbs Free Energy 0.248321 Eh
Sum of electronic and zero-point Energies -1062.351699 Eh
Sum of electronic and thermal Energies -1062.330832 Eh
Sum of electronic and thermal Enthalpies -1062.329888 Eh
Sum of electronic and thermal Free Energies -1062.404114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5359 -1.8072 0.4349 2.4113

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9534 -123.5347 -137.3733 7.9532 3.6522 -3.6288

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