GENERAL INFO

Title: 000084524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54825
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 Cl 1 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: -1558.16930123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6043 -3.2159 -2.8657 4.3496

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9594 -87.9376 -102.2751 -1.9786 -12.4748 -2.2743

JOB |

Energies

Energy Value Units
SCF Done: -1558.16927300 Eh
Zero-point correction 0.128074 Eh
Thermal correction to Energy 0.143764 Eh
Thermal correction to Enthalpy 0.144708 Eh
Thermal correction to Gibbs Free Energy 0.084021 Eh
Sum of electronic and zero-point Energies -1558.041199 Eh
Sum of electronic and thermal Energies -1558.025509 Eh
Sum of electronic and thermal Enthalpies -1558.024565 Eh
Sum of electronic and thermal Free Energies -1558.085252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3146 3.3936 2.7026 4.3497

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6216 -88.5372 -104.0354 1.7716 11.7632 -3.7355

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