GENERAL INFO

Title: 000081585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52887
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 N 5
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: -735.417241558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8126 4.1079 0.7008 7.1521

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7679 -112.4883 -98.5366 -6.3809 -3.2365 -2.7477

JOB |

Energies

Energy Value Units
SCF Done: -735.417245118 Eh
Zero-point correction 0.189544 Eh
Thermal correction to Energy 0.204570 Eh
Thermal correction to Enthalpy 0.205514 Eh
Thermal correction to Gibbs Free Energy 0.145734 Eh
Sum of electronic and zero-point Energies -735.227701 Eh
Sum of electronic and thermal Energies -735.212675 Eh
Sum of electronic and thermal Enthalpies -735.211731 Eh
Sum of electronic and thermal Free Energies -735.271511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8307 -4.1351 -0.2420 7.1523

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3421 -112.9572 -98.3760 6.1242 2.9333 -1.8021

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