GENERAL INFO

Title: 000129248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67298
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 N 5 O 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1006.00892703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.4787 0.1577 1.7675 10.6278

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8276 -103.5576 -126.3568 14.8872 -9.6890 12.5277

JOB |

Energies

Energy Value Units
SCF Done: -1006.00887448 Eh
Zero-point correction 0.323999 Eh
Thermal correction to Energy 0.345668 Eh
Thermal correction to Enthalpy 0.346612 Eh
Thermal correction to Gibbs Free Energy 0.270617 Eh
Sum of electronic and zero-point Energies -1005.684875 Eh
Sum of electronic and thermal Energies -1005.663207 Eh
Sum of electronic and thermal Enthalpies -1005.662262 Eh
Sum of electronic and thermal Free Energies -1005.738257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.9131 -0.8185 -1.7148 11.0773

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2122 -103.1650 -127.3374 -9.1587 -13.6907 -9.0662

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