GENERAL INFO

Title: 000252964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158691
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10ClN5O
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: -1309.22376594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1592 1.1802 -0.5918 1.7569

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5690 -126.0622 -125.8999 -14.8959 6.6562 1.3478

JOB |

Energies

Energy Value Units
SCF Done: -1309.22377582 Eh
Zero-point correction 0.214240 Eh
Thermal correction to Energy 0.230260 Eh
Thermal correction to Enthalpy 0.231204 Eh
Thermal correction to Gibbs Free Energy 0.169258 Eh
Sum of electronic and zero-point Energies -1309.009536 Eh
Sum of electronic and thermal Energies -1308.993516 Eh
Sum of electronic and thermal Enthalpies -1308.992572 Eh
Sum of electronic and thermal Free Energies -1309.054518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1070 -1.3644 0.0092 1.7570

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2986 -124.9865 -124.8700 17.3362 0.0845 -0.1772

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