GENERAL INFO

Title: 000256709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162367
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15N3O
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: -628.737260041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3233 -5.0640 -1.5198 5.4502

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6344 -74.6343 -84.9967 -10.6331 -5.4255 1.1933

JOB |

Energies

Energy Value Units
SCF Done: -628.737264325 Eh
Zero-point correction 0.237855 Eh
Thermal correction to Energy 0.252605 Eh
Thermal correction to Enthalpy 0.253549 Eh
Thermal correction to Gibbs Free Energy 0.193314 Eh
Sum of electronic and zero-point Energies -628.499409 Eh
Sum of electronic and thermal Energies -628.484660 Eh
Sum of electronic and thermal Enthalpies -628.483715 Eh
Sum of electronic and thermal Free Energies -628.543950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2234 -5.1693 -1.2188 5.4501

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3074 -75.7777 -84.9552 -11.4526 -4.7854 0.6798

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