GENERAL INFO

Title: 000182491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114071
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 Cl 1 N 3 O 4 S 2
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: -2417.53221284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9170 -3.7332 0.3662 3.8616

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1566 -187.7766 -193.1734 5.2855 -0.5297 -0.6175

JOB |

Energies

Energy Value Units
SCF Done: -2417.53233693 Eh
Zero-point correction 0.359075 Eh
Thermal correction to Energy 0.387353 Eh
Thermal correction to Enthalpy 0.388297 Eh
Thermal correction to Gibbs Free Energy 0.301117 Eh
Sum of electronic and zero-point Energies -2417.173261 Eh
Sum of electronic and thermal Energies -2417.144984 Eh
Sum of electronic and thermal Enthalpies -2417.144040 Eh
Sum of electronic and thermal Free Energies -2417.231220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1042 -3.6023 0.8467 3.8617

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8651 -188.1520 -192.9217 -3.6226 1.6193 -1.2320

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