GENERAL INFO

Title: 000239489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153921
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15Cl2N5S
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: -2171.18522497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4745 -3.4350 -2.0688 6.7860

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1222 -148.7940 -160.4502 -6.3929 6.3828 -1.4649

JOB |

Energies

Energy Value Units
SCF Done: -2171.18523251 Eh
Zero-point correction 0.281250 Eh
Thermal correction to Energy 0.303561 Eh
Thermal correction to Enthalpy 0.304505 Eh
Thermal correction to Gibbs Free Energy 0.225415 Eh
Sum of electronic and zero-point Energies -2170.903982 Eh
Sum of electronic and thermal Energies -2170.881672 Eh
Sum of electronic and thermal Enthalpies -2170.880728 Eh
Sum of electronic and thermal Free Energies -2170.959817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3259 -3.6029 2.1668 6.7853

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4345 -157.5153 -149.9671 6.2787 7.5042 -4.0857

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