GENERAL INFO

Title: 000051098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32550
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 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: -1004.42756366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1281 -4.3736 3.4734 5.9768

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8914 -128.4008 -129.5465 14.9708 6.3727 13.1225

JOB |

Energies

Energy Value Units
SCF Done: -1004.42752440 Eh
Zero-point correction 0.291428 Eh
Thermal correction to Energy 0.310837 Eh
Thermal correction to Enthalpy 0.311781 Eh
Thermal correction to Gibbs Free Energy 0.239852 Eh
Sum of electronic and zero-point Energies -1004.136096 Eh
Sum of electronic and thermal Energies -1004.116687 Eh
Sum of electronic and thermal Enthalpies -1004.115743 Eh
Sum of electronic and thermal Free Energies -1004.187672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2151 4.3566 -3.4413 5.9774

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8189 -128.8889 -132.1474 -16.7983 -6.3498 10.9943

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