GENERAL INFO

Title: 000100669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 N 5 O 2
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: -1082.06276794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1551 4.3203 -0.4006 4.8445

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6385 -121.2208 -146.1516 10.5981 -1.4869 -1.6452

JOB |

Energies

Energy Value Units
SCF Done: -1082.06274094 Eh
Zero-point correction 0.340260 Eh
Thermal correction to Energy 0.362528 Eh
Thermal correction to Enthalpy 0.363472 Eh
Thermal correction to Gibbs Free Energy 0.285222 Eh
Sum of electronic and zero-point Energies -1081.722481 Eh
Sum of electronic and thermal Energies -1081.700213 Eh
Sum of electronic and thermal Enthalpies -1081.699269 Eh
Sum of electronic and thermal Free Energies -1081.777519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1625 4.3352 -0.0285 4.8447

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9951 -120.9617 -146.2410 9.9846 -0.8174 0.2701

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