GENERAL INFO

Title: 000178783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104383
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 Cl 1 N 1 O 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: -1640.91757736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0465 1.8967 -0.8947 3.6985

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3038 -120.1854 -131.4712 -9.1379 4.3965 -7.7611

JOB |

Energies

Energy Value Units
SCF Done: -1640.91758715 Eh
Zero-point correction 0.232499 Eh
Thermal correction to Energy 0.250500 Eh
Thermal correction to Enthalpy 0.251444 Eh
Thermal correction to Gibbs Free Energy 0.184360 Eh
Sum of electronic and zero-point Energies -1640.685088 Eh
Sum of electronic and thermal Energies -1640.667087 Eh
Sum of electronic and thermal Enthalpies -1640.666143 Eh
Sum of electronic and thermal Free Energies -1640.733228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0958 -2.0231 0.0104 3.6982

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7290 -116.6912 -135.4414 11.4535 -0.0495 -0.0049

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