GENERAL INFO

Title: 000127103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 15 Cl 1 N 2 O 3 S 3
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: -2682.72194736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0212 -2.9151 0.5605 3.1393

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.8487 -188.0675 -186.1982 3.8461 -11.4249 5.1559

JOB |

Energies

Energy Value Units
SCF Done: -2682.72199793 Eh
Zero-point correction 0.292850 Eh
Thermal correction to Energy 0.318992 Eh
Thermal correction to Enthalpy 0.319936 Eh
Thermal correction to Gibbs Free Energy 0.231977 Eh
Sum of electronic and zero-point Energies -2682.429147 Eh
Sum of electronic and thermal Energies -2682.403006 Eh
Sum of electronic and thermal Enthalpies -2682.402062 Eh
Sum of electronic and thermal Free Energies -2682.490021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0770 -2.9720 1.0048 3.1382

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.0042 -183.7583 -181.4163 4.8293 -14.0508 0.7453

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