GENERAL INFO

Title: 000075830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47757
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 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: -603.994361117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0029 0.0008 0.0048 0.0057

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.0349 -76.1611 -84.3958 -5.6200 2.0107 -0.9906

JOB |

Energies

Energy Value Units
SCF Done: -603.994358495 Eh
Zero-point correction 0.162012 Eh
Thermal correction to Energy 0.173099 Eh
Thermal correction to Enthalpy 0.174043 Eh
Thermal correction to Gibbs Free Energy 0.122843 Eh
Sum of electronic and zero-point Energies -603.832347 Eh
Sum of electronic and thermal Energies -603.821259 Eh
Sum of electronic and thermal Enthalpies -603.820315 Eh
Sum of electronic and thermal Free Energies -603.871516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0028 0.0007 0.0049 0.0057

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.8374 -76.2681 -84.4851 -5.2426 1.0374 -0.7356

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