GENERAL INFO

Title: 000294738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186009
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13N3O
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: -627.482924431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7862 -0.0412 2.2236 2.8524

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4298 -78.6752 -70.2257 -0.1380 4.8676 -0.4127

JOB |

Energies

Energy Value Units
SCF Done: -627.482942857 Eh
Zero-point correction 0.215389 Eh
Thermal correction to Energy 0.230177 Eh
Thermal correction to Enthalpy 0.231122 Eh
Thermal correction to Gibbs Free Energy 0.172865 Eh
Sum of electronic and zero-point Energies -627.267554 Eh
Sum of electronic and thermal Energies -627.252765 Eh
Sum of electronic and thermal Enthalpies -627.251821 Eh
Sum of electronic and thermal Free Energies -627.310078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8800 -1.2502 -1.7433 2.8524

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6924 -75.4519 -73.0806 2.1275 2.8790 4.2658

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