GENERAL INFO

Title: 000128712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67605
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -873.379392362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5661 -7.4951 -2.1702 8.2141

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0350 -108.8430 -110.7434 12.5634 5.7927 2.1690

JOB |

Energies

Energy Value Units
SCF Done: -873.379419305 Eh
Zero-point correction 0.290258 Eh
Thermal correction to Energy 0.308983 Eh
Thermal correction to Enthalpy 0.309927 Eh
Thermal correction to Gibbs Free Energy 0.241219 Eh
Sum of electronic and zero-point Energies -873.089162 Eh
Sum of electronic and thermal Energies -873.070436 Eh
Sum of electronic and thermal Enthalpies -873.069492 Eh
Sum of electronic and thermal Free Energies -873.138200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8689 -7.5183 -1.6479 8.2140

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2659 -107.5850 -110.4160 14.2041 5.3689 3.1278

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