GENERAL INFO

Title: 000259130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160463
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10N6
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: -828.783434521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0137 1.5436 -1.8591 4.6850

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7137 -114.0148 -108.8140 10.7419 -4.3490 8.9146

JOB |

Energies

Energy Value Units
SCF Done: -828.783433899 Eh
Zero-point correction 0.216191 Eh
Thermal correction to Energy 0.229849 Eh
Thermal correction to Enthalpy 0.230794 Eh
Thermal correction to Gibbs Free Energy 0.174081 Eh
Sum of electronic and zero-point Energies -828.567243 Eh
Sum of electronic and thermal Energies -828.553584 Eh
Sum of electronic and thermal Enthalpies -828.552640 Eh
Sum of electronic and thermal Free Energies -828.609353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9765 -1.5963 1.8938 4.6848

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3571 -114.1836 -109.2411 -10.5721 4.4400 9.1792

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