GENERAL INFO

Title: 000225234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134778
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15N5O3
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: -1078.74494276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4450 -4.1073 -0.1000 7.6432

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2736 -131.3271 -132.1117 -6.0990 -11.6662 -6.6907

JOB |

Energies

Energy Value Units
SCF Done: -1078.74496255 Eh
Zero-point correction 0.291130 Eh
Thermal correction to Energy 0.311517 Eh
Thermal correction to Enthalpy 0.312462 Eh
Thermal correction to Gibbs Free Energy 0.240411 Eh
Sum of electronic and zero-point Energies -1078.453833 Eh
Sum of electronic and thermal Energies -1078.433445 Eh
Sum of electronic and thermal Enthalpies -1078.432501 Eh
Sum of electronic and thermal Free Energies -1078.504551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3374 -3.9927 -1.5210 7.6432

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2399 -127.1067 -136.2619 -2.2003 -13.0614 -4.7736

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