GENERAL INFO

Title: 000154592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97567
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 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: -777.139840767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9767 -1.5285 -0.0012 5.2061

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9900 -104.6023 -108.8312 4.1314 0.0076 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -777.139833332 Eh
Zero-point correction 0.261757 Eh
Thermal correction to Energy 0.278764 Eh
Thermal correction to Enthalpy 0.279708 Eh
Thermal correction to Gibbs Free Energy 0.217319 Eh
Sum of electronic and zero-point Energies -776.878076 Eh
Sum of electronic and thermal Energies -776.861070 Eh
Sum of electronic and thermal Enthalpies -776.860126 Eh
Sum of electronic and thermal Free Energies -776.922514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9900 1.4844 0.0012 5.2061

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1474 -104.6610 -108.8311 -3.7301 -0.0065 -0.0016

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