GENERAL INFO

Title: 000241988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146649
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12N8
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: -901.392024760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8187 1.8206 -0.7808 6.1466

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7238 -104.4257 -116.0918 -5.3143 2.1896 -7.2252

JOB |

Energies

Energy Value Units
SCF Done: -901.391996242 Eh
Zero-point correction 0.243580 Eh
Thermal correction to Energy 0.260489 Eh
Thermal correction to Enthalpy 0.261433 Eh
Thermal correction to Gibbs Free Energy 0.199650 Eh
Sum of electronic and zero-point Energies -901.148416 Eh
Sum of electronic and thermal Energies -901.131507 Eh
Sum of electronic and thermal Enthalpies -901.130563 Eh
Sum of electronic and thermal Free Energies -901.192346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8114 -1.9910 -0.2193 6.1469

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7632 -101.3099 -119.2959 -5.7612 0.1573 2.0686

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