GENERAL INFO

Title: 000230308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140916
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13N3O2
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: -702.647754193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6614 -3.8947 -0.2831 4.2437

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0926 -81.8693 -93.1202 26.3063 1.7995 -0.0040

JOB |

Energies

Energy Value Units
SCF Done: -702.647755540 Eh
Zero-point correction 0.220559 Eh
Thermal correction to Energy 0.235271 Eh
Thermal correction to Enthalpy 0.236216 Eh
Thermal correction to Gibbs Free Energy 0.178047 Eh
Sum of electronic and zero-point Energies -702.427197 Eh
Sum of electronic and thermal Energies -702.412484 Eh
Sum of electronic and thermal Enthalpies -702.411540 Eh
Sum of electronic and thermal Free Energies -702.469709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7698 3.8560 -0.0861 4.2436

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8163 -83.2705 -93.0491 25.4947 -0.9983 -0.1246

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