GENERAL INFO

Title: 000197752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120682
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -986.542957708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3320 -4.6923 2.5405 5.4996

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0619 -124.1171 -122.8034 -0.0017 2.3099 1.1319

JOB |

Energies

Energy Value Units
SCF Done: -986.542950583 Eh
Zero-point correction 0.288653 Eh
Thermal correction to Energy 0.308894 Eh
Thermal correction to Enthalpy 0.309839 Eh
Thermal correction to Gibbs Free Energy 0.238565 Eh
Sum of electronic and zero-point Energies -986.254298 Eh
Sum of electronic and thermal Energies -986.234056 Eh
Sum of electronic and thermal Enthalpies -986.233112 Eh
Sum of electronic and thermal Free Energies -986.304386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4326 5.3029 -0.2709 5.4996

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7546 -124.7736 -122.0967 0.6904 -1.5445 -1.3596

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