GENERAL INFO

Title: 000133392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 Cl 3 N 4 S 1
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: -2573.97734831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1043 0.8860 2.0963 2.2783

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5794 -178.1563 -157.7780 -23.7349 2.3443 -5.9614

JOB |

Energies

Energy Value Units
SCF Done: -2573.97732186 Eh
Zero-point correction 0.231365 Eh
Thermal correction to Energy 0.252840 Eh
Thermal correction to Enthalpy 0.253784 Eh
Thermal correction to Gibbs Free Energy 0.175634 Eh
Sum of electronic and zero-point Energies -2573.745957 Eh
Sum of electronic and thermal Energies -2573.724482 Eh
Sum of electronic and thermal Enthalpies -2573.723538 Eh
Sum of electronic and thermal Free Energies -2573.801688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1223 -0.5593 -2.2050 2.2781

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3256 -164.9286 -160.2123 27.4896 3.5763 -10.5511

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