GENERAL INFO

Title: 000284259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180104
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14N4O3
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: -1023.42475981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5178 3.7096 -1.0820 5.2256

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1554 -120.3344 -130.8492 14.4617 -1.4095 3.7800

JOB |

Energies

Energy Value Units
SCF Done: -1023.42477952 Eh
Zero-point correction 0.273133 Eh
Thermal correction to Energy 0.291552 Eh
Thermal correction to Enthalpy 0.292497 Eh
Thermal correction to Gibbs Free Energy 0.223718 Eh
Sum of electronic and zero-point Energies -1023.151646 Eh
Sum of electronic and thermal Energies -1023.133227 Eh
Sum of electronic and thermal Enthalpies -1023.132283 Eh
Sum of electronic and thermal Free Energies -1023.201061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5527 -3.5758 1.3802 5.2262

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1641 -120.1265 -131.2956 -13.6794 4.5533 1.3814

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