GENERAL INFO

Title: 000010625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7488
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -661.735778712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0512 1.1472 0.6754 10.1390

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4374 -89.4029 -87.5220 4.9622 -0.7202 -2.1411

JOB |

Energies

Energy Value Units
SCF Done: -661.735767142 Eh
Zero-point correction 0.224145 Eh
Thermal correction to Energy 0.238212 Eh
Thermal correction to Enthalpy 0.239157 Eh
Thermal correction to Gibbs Free Energy 0.182637 Eh
Sum of electronic and zero-point Energies -661.511623 Eh
Sum of electronic and thermal Energies -661.497555 Eh
Sum of electronic and thermal Enthalpies -661.496611 Eh
Sum of electronic and thermal Free Energies -661.553131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0855 -0.3121 -0.9941 10.1391

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5939 -87.6650 -88.7709 -4.6665 -1.3192 -2.3420

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