GENERAL INFO

Title: 000256540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162667
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15ClN2S2
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: -1945.08089778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2691 3.0020 0.1321 3.7654

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.2540 -140.2712 -134.3423 21.0146 -3.8254 -6.2330

JOB |

Energies

Energy Value Units
SCF Done: -1945.08089838 Eh
Zero-point correction 0.267186 Eh
Thermal correction to Energy 0.285691 Eh
Thermal correction to Enthalpy 0.286635 Eh
Thermal correction to Gibbs Free Energy 0.217684 Eh
Sum of electronic and zero-point Energies -1944.813712 Eh
Sum of electronic and thermal Energies -1944.795208 Eh
Sum of electronic and thermal Enthalpies -1944.794263 Eh
Sum of electronic and thermal Free Energies -1944.863215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2835 -2.9888 0.1754 3.7654

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.7237 -140.4520 -134.5088 21.3711 3.8746 6.1159

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