GENERAL INFO

Title: 000232302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139281
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15N5O
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: -776.159176557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.7638 -8.6065 -0.1269 13.7821

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2928 -91.9616 -100.9519 -23.1093 0.0289 -0.6654

JOB |

Energies

Energy Value Units
SCF Done: -776.159169037 Eh
Zero-point correction 0.259635 Eh
Thermal correction to Energy 0.275028 Eh
Thermal correction to Enthalpy 0.275972 Eh
Thermal correction to Gibbs Free Energy 0.215192 Eh
Sum of electronic and zero-point Energies -775.899534 Eh
Sum of electronic and thermal Energies -775.884141 Eh
Sum of electronic and thermal Enthalpies -775.883197 Eh
Sum of electronic and thermal Free Energies -775.943977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.5573 8.8306 -0.7132 13.7821

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9039 -94.4281 -100.9487 -25.7208 1.8024 -0.3583

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