GENERAL INFO

Title: 000059308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37771
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 N 5
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: -737.850719264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1761 4.7486 0.4693 4.7750

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0039 -96.1537 -96.9418 12.7093 -0.8423 -5.4376

JOB |

Energies

Energy Value Units
SCF Done: -737.850712737 Eh
Zero-point correction 0.238909 Eh
Thermal correction to Energy 0.253304 Eh
Thermal correction to Enthalpy 0.254248 Eh
Thermal correction to Gibbs Free Energy 0.193706 Eh
Sum of electronic and zero-point Energies -737.611803 Eh
Sum of electronic and thermal Energies -737.597409 Eh
Sum of electronic and thermal Enthalpies -737.596465 Eh
Sum of electronic and thermal Free Energies -737.657007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1325 -4.7093 -0.7812 4.7755

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1106 -97.9415 -97.5739 -12.3292 -0.3103 -4.3998

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