GENERAL INFO

Title: 000286004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178850
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17N5O5
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: -1192.08976816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7252 -2.0269 0.7574 3.4798

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5337 -122.3205 -145.4224 4.3016 -5.7192 1.0381

JOB |

Energies

Energy Value Units
SCF Done: -1192.08980874 Eh
Zero-point correction 0.313872 Eh
Thermal correction to Energy 0.335833 Eh
Thermal correction to Enthalpy 0.336777 Eh
Thermal correction to Gibbs Free Energy 0.261564 Eh
Sum of electronic and zero-point Energies -1191.775937 Eh
Sum of electronic and thermal Energies -1191.753976 Eh
Sum of electronic and thermal Enthalpies -1191.753031 Eh
Sum of electronic and thermal Free Energies -1191.828245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2397 2.6181 -0.4917 3.4803

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8750 -124.6467 -144.0980 -5.7984 7.7811 2.3039

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