GENERAL INFO

Title: 000104856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86967
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 3 O 2
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: -703.773355498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6118 -3.6207 -5.0904 6.4513

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7928 -99.6694 -85.2328 -16.1212 1.3570 -2.8444

JOB |

Energies

Energy Value Units
SCF Done: -703.773343670 Eh
Zero-point correction 0.242446 Eh
Thermal correction to Energy 0.258346 Eh
Thermal correction to Enthalpy 0.259291 Eh
Thermal correction to Gibbs Free Energy 0.196171 Eh
Sum of electronic and zero-point Energies -703.530898 Eh
Sum of electronic and thermal Energies -703.514997 Eh
Sum of electronic and thermal Enthalpies -703.514053 Eh
Sum of electronic and thermal Free Energies -703.577173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7054 3.1724 5.3522 6.4512

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4157 -99.6825 -85.8401 15.4063 -0.5884 -4.9288

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