GENERAL INFO

Title: 000255105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156801
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15N5O
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: -776.157285390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3269 -3.1470 1.3929 3.6884

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4336 -100.8393 -106.4879 8.7398 -9.3344 2.6957

JOB |

Energies

Energy Value Units
SCF Done: -776.157281228 Eh
Zero-point correction 0.260604 Eh
Thermal correction to Energy 0.275610 Eh
Thermal correction to Enthalpy 0.276554 Eh
Thermal correction to Gibbs Free Energy 0.217138 Eh
Sum of electronic and zero-point Energies -775.896677 Eh
Sum of electronic and thermal Energies -775.881671 Eh
Sum of electronic and thermal Enthalpies -775.880727 Eh
Sum of electronic and thermal Free Energies -775.940143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2978 3.1475 1.4191 3.6885

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0504 -100.6927 -106.3530 8.3720 9.3820 -2.5210

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