GENERAL INFO

Title: 000004740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4738
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -949.701969149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7054 2.6634 -3.6623 5.8512

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7342 -115.4819 -118.6087 10.2306 18.3121 -2.1918

JOB |

Energies

Energy Value Units
SCF Done: -949.701968066 Eh
Zero-point correction 0.303599 Eh
Thermal correction to Energy 0.322996 Eh
Thermal correction to Enthalpy 0.323940 Eh
Thermal correction to Gibbs Free Energy 0.253167 Eh
Sum of electronic and zero-point Energies -949.398369 Eh
Sum of electronic and thermal Energies -949.378972 Eh
Sum of electronic and thermal Enthalpies -949.378028 Eh
Sum of electronic and thermal Free Energies -949.448802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7016 -2.5552 3.7424 5.8512

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4283 -115.8248 -118.8748 -10.8292 -17.6494 -2.3882

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