GENERAL INFO

Title: 000215944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127123
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H17N5O2
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: -1157.01553361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0053 10.0558 0.0011 10.0558

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9944 -125.9321 -159.4483 -0.0150 -2.2233 0.0053

JOB |

Energies

Energy Value Units
SCF Done: -1157.01553078 Eh
Zero-point correction 0.331968 Eh
Thermal correction to Energy 0.354731 Eh
Thermal correction to Enthalpy 0.355675 Eh
Thermal correction to Gibbs Free Energy 0.277542 Eh
Sum of electronic and zero-point Energies -1156.683563 Eh
Sum of electronic and thermal Energies -1156.660800 Eh
Sum of electronic and thermal Enthalpies -1156.659856 Eh
Sum of electronic and thermal Free Energies -1156.737989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -10.0558 0.0001 10.0558

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9548 -126.1751 -159.4885 0.0011 1.2545 -0.0004

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