GENERAL INFO

Title: 000065534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38470
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 N 3 O 1
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: -589.464706524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8518 -1.6960 -1.1065 4.3517

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6128 -64.0040 -76.1740 1.2619 8.7216 -6.1426

JOB |

Energies

Energy Value Units
SCF Done: -589.464694277 Eh
Zero-point correction 0.212525 Eh
Thermal correction to Energy 0.225819 Eh
Thermal correction to Enthalpy 0.226763 Eh
Thermal correction to Gibbs Free Energy 0.170933 Eh
Sum of electronic and zero-point Energies -589.252170 Eh
Sum of electronic and thermal Energies -589.238876 Eh
Sum of electronic and thermal Enthalpies -589.237931 Eh
Sum of electronic and thermal Free Energies -589.293761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8357 -1.6201 1.2645 4.3516

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2268 -63.9262 -75.7618 -1.1662 8.6358 6.1049

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