GENERAL INFO

Title: 000074303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42415
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 N 6 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1096.20762437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0333 0.6258 1.1420 2.4146

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7945 -101.7144 -126.7170 -18.9684 -11.6230 10.6550

JOB |

Energies

Energy Value Units
SCF Done: -1096.20764164 Eh
Zero-point correction 0.307829 Eh
Thermal correction to Energy 0.329058 Eh
Thermal correction to Enthalpy 0.330003 Eh
Thermal correction to Gibbs Free Energy 0.255490 Eh
Sum of electronic and zero-point Energies -1095.899813 Eh
Sum of electronic and thermal Energies -1095.878583 Eh
Sum of electronic and thermal Enthalpies -1095.877639 Eh
Sum of electronic and thermal Free Energies -1095.952152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0524 0.4028 -0.2206 2.1031

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3588 -108.7681 -131.3920 16.7302 -2.0500 -1.3868

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