GENERAL INFO

Title: 000165890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103718
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: -949.737926602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5639 5.5473 -2.5060 6.2847

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1780 -105.7607 -123.2970 -37.1734 9.8489 1.4429

JOB |

Energies

Energy Value Units
SCF Done: -949.737871920 Eh
Zero-point correction 0.307834 Eh
Thermal correction to Energy 0.327858 Eh
Thermal correction to Enthalpy 0.328802 Eh
Thermal correction to Gibbs Free Energy 0.255633 Eh
Sum of electronic and zero-point Energies -949.430037 Eh
Sum of electronic and thermal Energies -949.410014 Eh
Sum of electronic and thermal Enthalpies -949.409070 Eh
Sum of electronic and thermal Free Energies -949.482239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1115 -4.8603 2.4886 6.2847

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1579 -144.1481 -123.6558 -0.5867 -4.2092 7.9593

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