GENERAL INFO

Title: 000130245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66732
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 N 6 O 1
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: -830.242558533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3857 -1.4213 1.0047 1.7828

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8842 -87.6233 -106.3475 -0.2546 -4.6202 -1.1924

JOB |

Energies

Energy Value Units
SCF Done: -830.242556236 Eh
Zero-point correction 0.253319 Eh
Thermal correction to Energy 0.269482 Eh
Thermal correction to Enthalpy 0.270426 Eh
Thermal correction to Gibbs Free Energy 0.209027 Eh
Sum of electronic and zero-point Energies -829.989237 Eh
Sum of electronic and thermal Energies -829.973074 Eh
Sum of electronic and thermal Enthalpies -829.972130 Eh
Sum of electronic and thermal Free Energies -830.033529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4029 1.4623 -0.9368 1.7828

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9660 -87.7550 -106.4722 0.0652 4.5203 -0.1505

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