GENERAL INFO

Title: 000218055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135004
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17N5
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: -892.505857650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2222 3.1927 -0.9875 4.0133

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9134 -110.6088 -122.5467 2.3296 -6.3020 -2.9617

JOB |

Energies

Energy Value Units
SCF Done: -892.505835824 Eh
Zero-point correction 0.305720 Eh
Thermal correction to Energy 0.324357 Eh
Thermal correction to Enthalpy 0.325301 Eh
Thermal correction to Gibbs Free Energy 0.257554 Eh
Sum of electronic and zero-point Energies -892.200115 Eh
Sum of electronic and thermal Energies -892.181479 Eh
Sum of electronic and thermal Enthalpies -892.180534 Eh
Sum of electronic and thermal Free Energies -892.248282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0634 3.4278 0.3155 4.0134

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6972 -110.6211 -122.9938 -3.3731 -5.9444 0.3698

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