GENERAL INFO

Title: 000151248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94506
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 Cl 1 N 2 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: -1463.17636909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3969 0.8422 4.9003 4.9880

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9483 -101.1224 -98.1154 -10.5441 11.5469 -6.2640

JOB |

Energies

Energy Value Units
SCF Done: -1463.17638597 Eh
Zero-point correction 0.137739 Eh
Thermal correction to Energy 0.152242 Eh
Thermal correction to Enthalpy 0.153186 Eh
Thermal correction to Gibbs Free Energy 0.095257 Eh
Sum of electronic and zero-point Energies -1463.038647 Eh
Sum of electronic and thermal Energies -1463.024144 Eh
Sum of electronic and thermal Enthalpies -1463.023200 Eh
Sum of electronic and thermal Free Energies -1463.081129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5941 0.9532 -4.8598 4.9879

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6924 -98.0821 -101.7279 12.7042 -8.6938 -4.7842

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