GENERAL INFO

Title: 000016351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10821
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 Cl 1 N 3 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: -1717.74167410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0186 0.3287 0.4600 2.0963

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2676 -147.3299 -151.8382 6.9771 -0.0535 -10.9126

JOB |

Energies

Energy Value Units
SCF Done: -1717.74173485 Eh
Zero-point correction 0.321237 Eh
Thermal correction to Energy 0.341404 Eh
Thermal correction to Enthalpy 0.342348 Eh
Thermal correction to Gibbs Free Energy 0.271875 Eh
Sum of electronic and zero-point Energies -1717.420497 Eh
Sum of electronic and thermal Energies -1717.400331 Eh
Sum of electronic and thermal Enthalpies -1717.399387 Eh
Sum of electronic and thermal Free Energies -1717.469860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0234 0.4148 -0.3562 2.0960

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2670 -149.2347 -150.5744 -7.4923 0.0176 10.8949

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