GENERAL INFO

Title: 000272241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171417
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17N7O
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: -1000.93641645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2589 -7.3128 -0.1223 7.3184

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4753 -134.0697 -128.8398 -1.4625 0.0252 0.0239

JOB |

Energies

Energy Value Units
SCF Done: -1000.93641305 Eh
Zero-point correction 0.311370 Eh
Thermal correction to Energy 0.328947 Eh
Thermal correction to Enthalpy 0.329891 Eh
Thermal correction to Gibbs Free Energy 0.266459 Eh
Sum of electronic and zero-point Energies -1000.625043 Eh
Sum of electronic and thermal Energies -1000.607466 Eh
Sum of electronic and thermal Enthalpies -1000.606522 Eh
Sum of electronic and thermal Free Energies -1000.669954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2437 7.3142 0.0220 7.3183

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4076 -134.4906 -128.8423 -0.4515 0.0232 -0.0568

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