GENERAL INFO

Title: 000289028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180842
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15N7O4
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: -1187.06283016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8552 2.5852 -0.3243 5.5101

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6459 -152.3226 -138.9358 -5.6552 -4.3254 6.5761

JOB |

Energies

Energy Value Units
SCF Done: -1187.06279059 Eh
Zero-point correction 0.294924 Eh
Thermal correction to Energy 0.315481 Eh
Thermal correction to Enthalpy 0.316426 Eh
Thermal correction to Gibbs Free Energy 0.243968 Eh
Sum of electronic and zero-point Energies -1186.767867 Eh
Sum of electronic and thermal Energies -1186.747309 Eh
Sum of electronic and thermal Enthalpies -1186.746365 Eh
Sum of electronic and thermal Free Energies -1186.818823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0098 2.2501 0.4483 5.5102

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2494 -152.0187 -140.1303 2.5728 -5.2707 -7.7507

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