GENERAL INFO

Title: 000264781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17N5O3
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: -1079.81401406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.5606 1.8084 -2.1142 15.8073

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.1483 -116.4767 -124.0878 7.1803 -8.4678 6.2697

JOB |

Energies

Energy Value Units
SCF Done: -1079.81405306 Eh
Zero-point correction 0.310877 Eh
Thermal correction to Energy 0.332061 Eh
Thermal correction to Enthalpy 0.333005 Eh
Thermal correction to Gibbs Free Energy 0.258561 Eh
Sum of electronic and zero-point Energies -1079.503176 Eh
Sum of electronic and thermal Energies -1079.481992 Eh
Sum of electronic and thermal Enthalpies -1079.481048 Eh
Sum of electronic and thermal Free Energies -1079.555492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.5789 0.3433 2.6495 15.8063

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.3606 -113.1842 -127.0982 1.9650 10.3985 -1.9174

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