GENERAL INFO

Title: 000237119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144749
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10N6
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: -752.669907354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1201 -0.6791 -1.6705 2.1228

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3450 -96.9348 -97.6945 2.3112 7.7028 -4.8597

JOB |

Energies

Energy Value Units
SCF Done: -752.669937241 Eh
Zero-point correction 0.203933 Eh
Thermal correction to Energy 0.217302 Eh
Thermal correction to Enthalpy 0.218246 Eh
Thermal correction to Gibbs Free Energy 0.162853 Eh
Sum of electronic and zero-point Energies -752.466004 Eh
Sum of electronic and thermal Energies -752.452635 Eh
Sum of electronic and thermal Enthalpies -752.451691 Eh
Sum of electronic and thermal Free Energies -752.507084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0787 0.4752 1.7648 2.1223

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8232 -96.2839 -98.2668 -2.1080 -7.2678 -5.1084

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