GENERAL INFO

Title: 000062861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44131
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 Cl 1 N 2 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: -1586.34827138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1066 -2.2415 -0.3507 3.8468

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7191 -119.6873 -136.3423 8.1378 1.3488 -3.3625

JOB |

Energies

Energy Value Units
SCF Done: -1586.34827292 Eh
Zero-point correction 0.292278 Eh
Thermal correction to Energy 0.310932 Eh
Thermal correction to Enthalpy 0.311876 Eh
Thermal correction to Gibbs Free Energy 0.244620 Eh
Sum of electronic and zero-point Energies -1586.055995 Eh
Sum of electronic and thermal Energies -1586.037341 Eh
Sum of electronic and thermal Enthalpies -1586.036397 Eh
Sum of electronic and thermal Free Energies -1586.103653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5305 3.8034 -0.2239 3.8467

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8502 -117.3217 -136.2550 -5.0102 -3.5925 1.8461

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