GENERAL INFO

Title: 000201774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121597
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 Cl 1 N 2 O 2 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: -1385.66882027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8194 1.4231 0.0951 3.1597

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1425 -102.7307 -88.2041 6.6475 -0.2464 -0.1380

JOB |

Energies

Energy Value Units
SCF Done: -1385.66882350 Eh
Zero-point correction 0.089052 Eh
Thermal correction to Energy 0.100808 Eh
Thermal correction to Enthalpy 0.101752 Eh
Thermal correction to Gibbs Free Energy 0.049760 Eh
Sum of electronic and zero-point Energies -1385.579771 Eh
Sum of electronic and thermal Energies -1385.568016 Eh
Sum of electronic and thermal Enthalpies -1385.567072 Eh
Sum of electronic and thermal Free Energies -1385.619063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5992 -1.7953 0.0039 3.1589

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2124 -100.9679 -88.1900 -6.9092 -0.0043 -0.0095

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