GENERAL INFO

Title: 000150030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100214
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -929.594535045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8729 3.6310 -2.7006 4.6087

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0958 -123.2999 -129.0321 3.5077 1.2906 -1.7241

JOB |

Energies

Energy Value Units
SCF Done: -929.594498418 Eh
Zero-point correction 0.303812 Eh
Thermal correction to Energy 0.322021 Eh
Thermal correction to Enthalpy 0.322965 Eh
Thermal correction to Gibbs Free Energy 0.255996 Eh
Sum of electronic and zero-point Energies -929.290687 Eh
Sum of electronic and thermal Energies -929.272478 Eh
Sum of electronic and thermal Enthalpies -929.271533 Eh
Sum of electronic and thermal Free Energies -929.338503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9238 -4.3800 1.0964 4.6087

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0628 -122.1285 -129.1274 -2.6052 -3.3505 0.4837

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