GENERAL INFO

Title: 000079854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51022
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 Cl 1 N 2 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: -1537.12421000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2215 4.9304 3.2312 5.8990

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8987 -99.6600 -102.4375 -11.9675 11.6436 -2.0009

JOB |

Energies

Energy Value Units
SCF Done: -1537.12423071 Eh
Zero-point correction 0.120373 Eh
Thermal correction to Energy 0.134492 Eh
Thermal correction to Enthalpy 0.135436 Eh
Thermal correction to Gibbs Free Energy 0.079153 Eh
Sum of electronic and zero-point Energies -1537.003858 Eh
Sum of electronic and thermal Energies -1536.989739 Eh
Sum of electronic and thermal Enthalpies -1536.988794 Eh
Sum of electronic and thermal Free Energies -1537.045077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0769 5.2784 2.6323 5.8988

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1227 -100.8108 -103.7188 -12.7234 12.5955 -1.8644

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