GENERAL INFO

Title: 000198991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119070
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 N 4 O 3
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: -1103.02360538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6884 0.5272 -0.8920 1.9810

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1199 -130.0378 -139.0043 -2.3391 -4.1758 0.6594

JOB |

Energies

Energy Value Units
SCF Done: -1103.02356718 Eh
Zero-point correction 0.351996 Eh
Thermal correction to Energy 0.372502 Eh
Thermal correction to Enthalpy 0.373446 Eh
Thermal correction to Gibbs Free Energy 0.300358 Eh
Sum of electronic and zero-point Energies -1102.671571 Eh
Sum of electronic and thermal Energies -1102.651066 Eh
Sum of electronic and thermal Enthalpies -1102.650121 Eh
Sum of electronic and thermal Free Energies -1102.723209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6661 0.7591 0.7562 1.9808

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1043 -130.8482 -138.2361 1.0032 -4.6288 -2.7610

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