GENERAL INFO

Title: 000049971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32056
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 N 4
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: -643.352731363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8606 1.9575 -0.0263 2.7008

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8365 -82.5467 -92.3395 -1.3593 -0.3710 -0.0518

JOB |

Energies

Energy Value Units
SCF Done: -643.352721166 Eh
Zero-point correction 0.193382 Eh
Thermal correction to Energy 0.205315 Eh
Thermal correction to Enthalpy 0.206259 Eh
Thermal correction to Gibbs Free Energy 0.155867 Eh
Sum of electronic and zero-point Energies -643.159339 Eh
Sum of electronic and thermal Energies -643.147407 Eh
Sum of electronic and thermal Enthalpies -643.146462 Eh
Sum of electronic and thermal Free Energies -643.196854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9182 1.9014 -0.0008 2.7009

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9287 -82.4755 -92.3437 2.1328 0.0139 -0.0137

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