GENERAL INFO

Title: 000252627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159056
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15Cl2N3OS2
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: -2496.83569628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0121 0.3510 -1.3581 2.4528

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4155 -179.2254 -159.3592 4.7430 6.5376 -7.3670

JOB |

Energies

Energy Value Units
SCF Done: -2496.83565056 Eh
Zero-point correction 0.271008 Eh
Thermal correction to Energy 0.293479 Eh
Thermal correction to Enthalpy 0.294423 Eh
Thermal correction to Gibbs Free Energy 0.213595 Eh
Sum of electronic and zero-point Energies -2496.564643 Eh
Sum of electronic and thermal Energies -2496.542172 Eh
Sum of electronic and thermal Enthalpies -2496.541228 Eh
Sum of electronic and thermal Free Energies -2496.622056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9935 -0.3698 -1.3812 2.4533

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4866 -179.5155 -158.7017 5.8629 -6.7175 5.9659

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