GENERAL INFO

Title: 000075220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49278
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 Cl 1 N 2 O 1 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: -1622.17491918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6048 -4.6623 -3.2804 5.7327

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7150 -133.0363 -140.0354 0.7624 -12.7139 2.1233

JOB |

Energies

Energy Value Units
SCF Done: -1622.17497683 Eh
Zero-point correction 0.267498 Eh
Thermal correction to Energy 0.286427 Eh
Thermal correction to Enthalpy 0.287371 Eh
Thermal correction to Gibbs Free Energy 0.219315 Eh
Sum of electronic and zero-point Energies -1621.907479 Eh
Sum of electronic and thermal Energies -1621.888550 Eh
Sum of electronic and thermal Enthalpies -1621.887606 Eh
Sum of electronic and thermal Free Energies -1621.955662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4377 4.5950 -3.3989 5.7322

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0277 -133.2332 -137.1165 -0.4792 13.8615 -4.6498

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