GENERAL INFO

Title: 000263788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167418
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13N3O2
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: -740.577202828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0140 -3.9349 -0.3435 9.8414

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4755 -86.4724 -94.9485 -4.0473 0.0029 3.1303

JOB |

Energies

Energy Value Units
SCF Done: -740.577195019 Eh
Zero-point correction 0.226223 Eh
Thermal correction to Energy 0.241201 Eh
Thermal correction to Enthalpy 0.242145 Eh
Thermal correction to Gibbs Free Energy 0.181592 Eh
Sum of electronic and zero-point Energies -740.350972 Eh
Sum of electronic and thermal Energies -740.335994 Eh
Sum of electronic and thermal Enthalpies -740.335050 Eh
Sum of electronic and thermal Free Energies -740.395603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0112 3.9568 -0.0035 9.8417

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8716 -85.9710 -95.3723 4.2587 -0.4524 2.4829

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