GENERAL INFO

Title: 000263742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167458
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10N4
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: -795.396183919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7417 0.0580 3.8284 6.9012

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5170 -116.1441 -120.8288 -0.1504 -4.7883 -0.0723

JOB |

Energies

Energy Value Units
SCF Done: -795.396184554 Eh
Zero-point correction 0.205265 Eh
Thermal correction to Energy 0.223071 Eh
Thermal correction to Enthalpy 0.224016 Eh
Thermal correction to Gibbs Free Energy 0.159570 Eh
Sum of electronic and zero-point Energies -795.190919 Eh
Sum of electronic and thermal Energies -795.173113 Eh
Sum of electronic and thermal Enthalpies -795.172169 Eh
Sum of electronic and thermal Free Energies -795.236615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7164 -0.0006 -3.8665 6.9013

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6588 -116.1427 -121.1099 0.0050 4.2129 -0.0011

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