GENERAL INFO

Title: 000073215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44581
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 N 5 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: -964.482949772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3726 -6.5798 0.8358 7.9443

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1557 -122.1806 -118.2910 -12.8830 -9.5405 0.9199

JOB |

Energies

Energy Value Units
SCF Done: -964.482921706 Eh
Zero-point correction 0.272029 Eh
Thermal correction to Energy 0.289996 Eh
Thermal correction to Enthalpy 0.290940 Eh
Thermal correction to Gibbs Free Energy 0.224625 Eh
Sum of electronic and zero-point Energies -964.210892 Eh
Sum of electronic and thermal Energies -964.192926 Eh
Sum of electronic and thermal Enthalpies -964.191982 Eh
Sum of electronic and thermal Free Energies -964.258297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3820 -6.5009 -1.2799 7.9437

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2364 -122.4947 -118.6059 12.2095 -8.6462 -1.0323

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