GENERAL INFO

Title: 000250893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155448
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13N5
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: -699.719086933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.4191 0.7004 0.1088 12.4394

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3577 -82.4454 -98.9502 -1.8386 -0.2490 0.7278

JOB |

Energies

Energy Value Units
SCF Done: -699.719093859 Eh
Zero-point correction 0.228455 Eh
Thermal correction to Energy 0.243283 Eh
Thermal correction to Enthalpy 0.244227 Eh
Thermal correction to Gibbs Free Energy 0.184534 Eh
Sum of electronic and zero-point Energies -699.490639 Eh
Sum of electronic and thermal Energies -699.475811 Eh
Sum of electronic and thermal Enthalpies -699.474867 Eh
Sum of electronic and thermal Free Energies -699.534559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.4156 -0.7688 -0.0012 12.4394

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0998 -82.4210 -98.9809 -2.0459 -0.0116 -0.0037

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