GENERAL INFO

Title: 000095856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60602
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 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: -740.698567724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6860 -0.8324 2.8176 3.9808

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2076 -122.5633 -98.7431 9.6874 2.6156 0.3223

JOB |

Energies

Energy Value Units
SCF Done: -740.698573127 Eh
Zero-point correction 0.224997 Eh
Thermal correction to Energy 0.241399 Eh
Thermal correction to Enthalpy 0.242343 Eh
Thermal correction to Gibbs Free Energy 0.181092 Eh
Sum of electronic and zero-point Energies -740.473576 Eh
Sum of electronic and thermal Energies -740.457174 Eh
Sum of electronic and thermal Enthalpies -740.456230 Eh
Sum of electronic and thermal Free Energies -740.517481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4845 -1.4511 -2.7511 3.9808

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0788 -125.0767 -99.1707 -4.0729 2.4250 1.3570

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