GENERAL INFO

Title: 000147491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78024
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 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: -987.665040294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3315 5.0389 2.2214 8.3913

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7168 -122.0853 -122.6444 -13.4991 -7.7265 -3.0327

JOB |

Energies

Energy Value Units
SCF Done: -987.665011104 Eh
Zero-point correction 0.308679 Eh
Thermal correction to Energy 0.328684 Eh
Thermal correction to Enthalpy 0.329628 Eh
Thermal correction to Gibbs Free Energy 0.258262 Eh
Sum of electronic and zero-point Energies -987.356332 Eh
Sum of electronic and thermal Energies -987.336327 Eh
Sum of electronic and thermal Enthalpies -987.335383 Eh
Sum of electronic and thermal Free Energies -987.406749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2420 5.3548 -1.6651 8.3910

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1008 -123.9722 -121.5319 15.6028 -5.6796 2.4887

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