GENERAL INFO

Title: 000004463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4911
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 N 4 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: -873.064247928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4596 -0.6618 0.8361 2.6808

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4440 -119.7796 -119.4786 6.2025 5.6337 -6.0583

JOB |

Energies

Energy Value Units
SCF Done: -873.064252209 Eh
Zero-point correction 0.264524 Eh
Thermal correction to Energy 0.280912 Eh
Thermal correction to Enthalpy 0.281857 Eh
Thermal correction to Gibbs Free Energy 0.220763 Eh
Sum of electronic and zero-point Energies -872.799728 Eh
Sum of electronic and thermal Energies -872.783340 Eh
Sum of electronic and thermal Enthalpies -872.782396 Eh
Sum of electronic and thermal Free Energies -872.843490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4764 -0.5239 -0.8836 2.6810

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7221 -120.3509 -119.7034 -4.5470 4.7524 6.4742

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