GENERAL INFO

Title: 000256716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162359
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13N3O
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: -589.485934599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5705 -5.4774 0.6701 5.5476

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9010 -69.9492 -77.9017 -10.7788 1.5514 -1.0289

JOB |

Energies

Energy Value Units
SCF Done: -589.485913673 Eh
Zero-point correction 0.209937 Eh
Thermal correction to Energy 0.223261 Eh
Thermal correction to Enthalpy 0.224205 Eh
Thermal correction to Gibbs Free Energy 0.168033 Eh
Sum of electronic and zero-point Energies -589.275977 Eh
Sum of electronic and thermal Energies -589.262652 Eh
Sum of electronic and thermal Enthalpies -589.261708 Eh
Sum of electronic and thermal Free Energies -589.317880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5011 -5.5132 -0.3595 5.5476

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6004 -70.7028 -78.0129 10.8805 0.8983 0.4502

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