GENERAL INFO

Title: 000228042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142667
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15N5
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: -777.154211142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2426 -0.5855 0.4128 3.3208

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4161 -101.5738 -107.3405 1.7037 -1.5018 -7.2390

JOB |

Energies

Energy Value Units
SCF Done: -777.154225908 Eh
Zero-point correction 0.264245 Eh
Thermal correction to Energy 0.280727 Eh
Thermal correction to Enthalpy 0.281671 Eh
Thermal correction to Gibbs Free Energy 0.218787 Eh
Sum of electronic and zero-point Energies -776.889981 Eh
Sum of electronic and thermal Energies -776.873499 Eh
Sum of electronic and thermal Enthalpies -776.872555 Eh
Sum of electronic and thermal Free Energies -776.935439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1021 -1.1853 0.0034 3.3208

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7293 -95.9265 -112.2483 -2.7899 -0.0131 0.0069

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