GENERAL INFO

Title: 000111937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88292
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 17 Cl 1 N 4 O 4 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: -2148.28266298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4156 2.9373 -1.3880 9.0209

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2024 -180.5080 -194.8668 3.8370 -13.6979 6.8241

JOB |

Energies

Energy Value Units
SCF Done: -2148.28264234 Eh
Zero-point correction 0.333332 Eh
Thermal correction to Energy 0.362380 Eh
Thermal correction to Enthalpy 0.363324 Eh
Thermal correction to Gibbs Free Energy 0.268131 Eh
Sum of electronic and zero-point Energies -2147.949311 Eh
Sum of electronic and thermal Energies -2147.920263 Eh
Sum of electronic and thermal Enthalpies -2147.919318 Eh
Sum of electronic and thermal Free Energies -2148.014512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3366 3.1210 1.4632 9.0211

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3473 -181.2853 -194.9623 -2.1538 -11.8022 -7.3170

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