GENERAL INFO

Title: 000252990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158658
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13ClN4O
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: -1256.29507194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5825 -2.3408 -0.3571 6.0639

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1491 -122.8610 -120.9408 7.4328 0.4904 -4.4424

JOB |

Energies

Energy Value Units
SCF Done: -1256.29507634 Eh
Zero-point correction 0.240830 Eh
Thermal correction to Energy 0.258491 Eh
Thermal correction to Enthalpy 0.259435 Eh
Thermal correction to Gibbs Free Energy 0.193260 Eh
Sum of electronic and zero-point Energies -1256.054247 Eh
Sum of electronic and thermal Energies -1256.036585 Eh
Sum of electronic and thermal Enthalpies -1256.035641 Eh
Sum of electronic and thermal Free Energies -1256.101816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5813 -2.3284 -0.4468 6.0640

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7980 -121.7179 -121.1607 6.8600 0.5459 -4.4538

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