GENERAL INFO

Title: 000217622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132535
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15N3O3
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: -778.947822199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4205 0.8695 1.4069 2.1802

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1297 -90.0766 -92.5132 -4.8301 -0.0422 -0.8010

JOB |

Energies

Energy Value Units
SCF Done: -778.947898394 Eh
Zero-point correction 0.249903 Eh
Thermal correction to Energy 0.265558 Eh
Thermal correction to Enthalpy 0.266502 Eh
Thermal correction to Gibbs Free Energy 0.206361 Eh
Sum of electronic and zero-point Energies -778.697995 Eh
Sum of electronic and thermal Energies -778.682340 Eh
Sum of electronic and thermal Enthalpies -778.681396 Eh
Sum of electronic and thermal Free Energies -778.741538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4589 -0.8896 1.3533 2.1797

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0529 -89.6206 -92.5330 -3.7171 0.2206 1.1999

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