GENERAL INFO

Title: 000209407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122926
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1641.63065420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4605 2.9723 0.6522 3.0777

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0524 -136.7270 -145.0473 0.5145 0.4694 2.6257

JOB |

Energies

Energy Value Units
SCF Done: -1641.63058402 Eh
Zero-point correction 0.308422 Eh
Thermal correction to Energy 0.328252 Eh
Thermal correction to Enthalpy 0.329197 Eh
Thermal correction to Gibbs Free Energy 0.258505 Eh
Sum of electronic and zero-point Energies -1641.322163 Eh
Sum of electronic and thermal Energies -1641.302332 Eh
Sum of electronic and thermal Enthalpies -1641.301387 Eh
Sum of electronic and thermal Free Energies -1641.372079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2558 1.9406 0.7844 3.0773

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1378 -132.2393 -144.7571 -4.4147 1.8142 2.7199

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