GENERAL INFO

Title: 000160681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101956
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -759.206150594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5844 2.8720 -0.0300 2.9310

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8991 -89.5219 -96.1190 -3.7115 -1.1765 1.6878

JOB |

Energies

Energy Value Units
SCF Done: -759.206115589 Eh
Zero-point correction 0.261730 Eh
Thermal correction to Energy 0.278905 Eh
Thermal correction to Enthalpy 0.279849 Eh
Thermal correction to Gibbs Free Energy 0.215511 Eh
Sum of electronic and zero-point Energies -758.944385 Eh
Sum of electronic and thermal Energies -758.927211 Eh
Sum of electronic and thermal Enthalpies -758.926266 Eh
Sum of electronic and thermal Free Energies -758.990605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2285 -2.9179 0.1546 2.9309

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8421 -89.6295 -96.4216 2.8356 0.3914 1.4736

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