GENERAL INFO

Title: 000105390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86788
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -627.487659979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0718 -0.4438 -0.1592 4.0990

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0922 -76.7330 -81.2988 -0.7402 -0.9902 5.4155

JOB |

Energies

Energy Value Units
SCF Done: -627.487685468 Eh
Zero-point correction 0.214908 Eh
Thermal correction to Energy 0.228517 Eh
Thermal correction to Enthalpy 0.229461 Eh
Thermal correction to Gibbs Free Energy 0.173823 Eh
Sum of electronic and zero-point Energies -627.272777 Eh
Sum of electronic and thermal Energies -627.259169 Eh
Sum of electronic and thermal Enthalpies -627.258224 Eh
Sum of electronic and thermal Free Energies -627.313862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0622 0.5480 0.0627 4.0994

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5585 -73.1212 -84.8629 0.7083 0.3615 0.0520

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