GENERAL INFO

Title: 000153803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98048
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 Cl 1 F 1 N 1 O 3 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: -1509.59731449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1103 -0.0443 2.0502 2.3319

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9283 -98.9785 -95.7057 9.2501 -11.8024 0.1520

JOB |

Energies

Energy Value Units
SCF Done: -1509.59733220 Eh
Zero-point correction 0.158098 Eh
Thermal correction to Energy 0.174304 Eh
Thermal correction to Enthalpy 0.175248 Eh
Thermal correction to Gibbs Free Energy 0.110740 Eh
Sum of electronic and zero-point Energies -1509.439234 Eh
Sum of electronic and thermal Energies -1509.423029 Eh
Sum of electronic and thermal Enthalpies -1509.422084 Eh
Sum of electronic and thermal Free Energies -1509.486592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8982 0.4103 -2.1123 2.3317

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1617 -92.3046 -95.2428 -7.4492 11.4574 -4.7198

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