GENERAL INFO

Title: 000284274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180081
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7ClFNO3S
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: -1546.32290712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2771 1.8705 -1.1272 5.7111

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8706 -102.5837 -106.1013 13.5152 -2.8681 1.1480

JOB |

Energies

Energy Value Units
SCF Done: -1546.32292911 Eh
Zero-point correction 0.142618 Eh
Thermal correction to Energy 0.157682 Eh
Thermal correction to Enthalpy 0.158626 Eh
Thermal correction to Gibbs Free Energy 0.097736 Eh
Sum of electronic and zero-point Energies -1546.180311 Eh
Sum of electronic and thermal Energies -1546.165247 Eh
Sum of electronic and thermal Enthalpies -1546.164303 Eh
Sum of electronic and thermal Free Energies -1546.225193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1103 2.4997 -0.5037 5.7112

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9150 -103.9351 -105.7152 13.1495 -1.0945 -0.0402

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