GENERAL INFO

Title: 000261159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169368
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15N3O2
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: -703.886152986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3019 -5.8139 1.1149 5.9276

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0809 -99.7072 -90.0736 8.8663 -2.0503 -0.1463

JOB |

Energies

Energy Value Units
SCF Done: -703.886086521 Eh
Zero-point correction 0.247033 Eh
Thermal correction to Energy 0.261181 Eh
Thermal correction to Enthalpy 0.262125 Eh
Thermal correction to Gibbs Free Energy 0.205921 Eh
Sum of electronic and zero-point Energies -703.639053 Eh
Sum of electronic and thermal Energies -703.624906 Eh
Sum of electronic and thermal Enthalpies -703.623961 Eh
Sum of electronic and thermal Free Energies -703.680165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0767 -5.7224 1.5435 5.9274

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4645 -100.9745 -90.2946 7.5194 -2.4984 1.0944

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