GENERAL INFO

Title: 000224967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130567
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16ClN5O2
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: -1311.84774730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0090 -3.3900 -0.0002 3.3900

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7807 -127.1505 -116.0186 -0.0045 -1.5729 -0.0075

JOB |

Energies

Energy Value Units
SCF Done: -1311.84774338 Eh
Zero-point correction 0.278332 Eh
Thermal correction to Energy 0.295317 Eh
Thermal correction to Enthalpy 0.296261 Eh
Thermal correction to Gibbs Free Energy 0.231977 Eh
Sum of electronic and zero-point Energies -1311.569412 Eh
Sum of electronic and thermal Energies -1311.552427 Eh
Sum of electronic and thermal Enthalpies -1311.551482 Eh
Sum of electronic and thermal Free Energies -1311.615767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -3.3900 0.0000 3.3900

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7228 -125.9767 -116.0768 0.0016 -1.7432 0.0024

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