GENERAL INFO

Title: 000248697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150397
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11N3
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: -741.399198061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5099 -2.4333 -0.6586 3.5573

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8803 -106.7052 -108.2958 28.8104 -11.3544 -1.4656

JOB |

Energies

Energy Value Units
SCF Done: -741.399184787 Eh
Zero-point correction 0.220311 Eh
Thermal correction to Energy 0.234240 Eh
Thermal correction to Enthalpy 0.235184 Eh
Thermal correction to Gibbs Free Energy 0.177496 Eh
Sum of electronic and zero-point Energies -741.178874 Eh
Sum of electronic and thermal Energies -741.164945 Eh
Sum of electronic and thermal Enthalpies -741.164000 Eh
Sum of electronic and thermal Free Energies -741.221688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3967 -2.3276 1.2223 3.5575

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0772 -109.2717 -109.0400 -30.3972 -3.9977 0.9473

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