GENERAL INFO

Title: 000060277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37281
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 Cl 2 N 1 O 5 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: -2173.33215109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4505 -2.7099 2.0641 6.4274

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3121 -140.1324 -135.5403 -14.3843 -23.8038 -5.1419

JOB |

Energies

Energy Value Units
SCF Done: -2173.33209855 Eh
Zero-point correction 0.208419 Eh
Thermal correction to Energy 0.229636 Eh
Thermal correction to Enthalpy 0.230580 Eh
Thermal correction to Gibbs Free Energy 0.155423 Eh
Sum of electronic and zero-point Energies -2173.123679 Eh
Sum of electronic and thermal Energies -2173.102462 Eh
Sum of electronic and thermal Enthalpies -2173.101518 Eh
Sum of electronic and thermal Free Energies -2173.176676 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2586 -2.0363 3.0842 6.4274

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3304 -142.2137 -136.8075 -20.6431 -19.1271 -5.2224

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