GENERAL INFO

Title: 000118024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93227
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 Cl 1 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: -1549.72930306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8768 -1.1154 1.2957 3.3465

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5697 -115.3233 -128.6450 -2.3707 -7.7429 6.5442

JOB |

Energies

Energy Value Units
SCF Done: -1549.72934227 Eh
Zero-point correction 0.239527 Eh
Thermal correction to Energy 0.256558 Eh
Thermal correction to Enthalpy 0.257502 Eh
Thermal correction to Gibbs Free Energy 0.194561 Eh
Sum of electronic and zero-point Energies -1549.489815 Eh
Sum of electronic and thermal Energies -1549.472785 Eh
Sum of electronic and thermal Enthalpies -1549.471841 Eh
Sum of electronic and thermal Free Energies -1549.534782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0865 1.0526 0.7521 3.3467

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3534 -116.4706 -124.9697 -1.3025 8.7392 -7.1962

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