GENERAL INFO

Title: 000163298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101030
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1078.66775711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7312 0.2140 4.9465 8.3560

Quadrupole moment

XX YY ZZ XY XZ YZ
-270.2520 -131.2423 -127.9971 -6.5119 9.4627 -1.0611

JOB |

Energies

Energy Value Units
SCF Done: -1078.66776520 Eh
Zero-point correction 0.289072 Eh
Thermal correction to Energy 0.309666 Eh
Thermal correction to Enthalpy 0.310610 Eh
Thermal correction to Gibbs Free Energy 0.235484 Eh
Sum of electronic and zero-point Energies -1078.378693 Eh
Sum of electronic and thermal Energies -1078.358099 Eh
Sum of electronic and thermal Enthalpies -1078.357155 Eh
Sum of electronic and thermal Free Energies -1078.432281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7696 -1.3265 -4.7155 8.3560

Quadrupole moment

XX YY ZZ XY XZ YZ
-271.5228 -131.4688 -127.7318 3.9997 -9.9813 -0.2298

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