GENERAL INFO

Title: 000253501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155745
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15N7
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: -962.611130719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4818 0.5913 0.0455 0.7640

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4025 -109.4698 -133.2976 7.1167 2.3752 5.1302

JOB |

Energies

Energy Value Units
SCF Done: -962.611105861 Eh
Zero-point correction 0.289391 Eh
Thermal correction to Energy 0.308098 Eh
Thermal correction to Enthalpy 0.309042 Eh
Thermal correction to Gibbs Free Energy 0.240773 Eh
Sum of electronic and zero-point Energies -962.321715 Eh
Sum of electronic and thermal Energies -962.303008 Eh
Sum of electronic and thermal Enthalpies -962.302064 Eh
Sum of electronic and thermal Free Energies -962.370333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7293 0.2281 0.0208 0.7644

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5436 -118.0220 -133.6286 6.1666 3.9363 2.5994

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