GENERAL INFO

Title: 000192279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114666
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1042.51925440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1302 1.6747 -0.7385 1.8349

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6822 -144.3538 -145.6119 -4.7870 -17.8255 -1.5414

JOB |

Energies

Energy Value Units
SCF Done: -1042.51919606 Eh
Zero-point correction 0.299355 Eh
Thermal correction to Energy 0.318406 Eh
Thermal correction to Enthalpy 0.319350 Eh
Thermal correction to Gibbs Free Energy 0.249605 Eh
Sum of electronic and zero-point Energies -1042.219841 Eh
Sum of electronic and thermal Energies -1042.200790 Eh
Sum of electronic and thermal Enthalpies -1042.199846 Eh
Sum of electronic and thermal Free Energies -1042.269591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3433 -1.6563 -0.7111 1.8349

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5594 -142.7148 -144.4835 -7.3732 18.6323 -1.2691

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