GENERAL INFO

Title: 000257505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161793
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8ClNO4S
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: -1522.19888690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6507 -2.8628 2.5031 4.6354

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9612 -98.2041 -111.7724 -7.2825 3.9824 -7.4613

JOB |

Energies

Energy Value Units
SCF Done: -1522.19883421 Eh
Zero-point correction 0.151521 Eh
Thermal correction to Energy 0.167207 Eh
Thermal correction to Enthalpy 0.168151 Eh
Thermal correction to Gibbs Free Energy 0.105822 Eh
Sum of electronic and zero-point Energies -1522.047313 Eh
Sum of electronic and thermal Energies -1522.031627 Eh
Sum of electronic and thermal Enthalpies -1522.030683 Eh
Sum of electronic and thermal Free Energies -1522.093012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1667 0.9958 -3.9750 4.6354

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4546 -111.6636 -101.4459 2.9312 -11.1887 -6.8177

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