GENERAL INFO

Title: 000026345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17013
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 Cl 1 N 1 O 4 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: -1561.53738169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1783 -3.9380 -1.6757 4.4389

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3892 -120.0072 -106.6481 -6.9287 -0.3915 -2.6545

JOB |

Energies

Energy Value Units
SCF Done: -1561.53737812 Eh
Zero-point correction 0.180665 Eh
Thermal correction to Energy 0.197821 Eh
Thermal correction to Enthalpy 0.198765 Eh
Thermal correction to Gibbs Free Energy 0.133055 Eh
Sum of electronic and zero-point Energies -1561.356713 Eh
Sum of electronic and thermal Energies -1561.339557 Eh
Sum of electronic and thermal Enthalpies -1561.338613 Eh
Sum of electronic and thermal Free Energies -1561.404323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8772 -3.7954 -2.1278 4.4387

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5161 -117.8609 -107.8154 -9.8530 -1.6394 -4.6095

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