GENERAL INFO

Title: 000222947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132242
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4HClN2O4S
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: -1420.51740053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5926 2.7003 0.0110 2.7646

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0521 -82.4312 -78.8953 4.2782 0.0036 -0.0099

JOB |

Energies

Energy Value Units
SCF Done: -1420.51738392 Eh
Zero-point correction 0.058114 Eh
Thermal correction to Energy 0.068938 Eh
Thermal correction to Enthalpy 0.069882 Eh
Thermal correction to Gibbs Free Energy 0.019451 Eh
Sum of electronic and zero-point Energies -1420.459270 Eh
Sum of electronic and thermal Energies -1420.448446 Eh
Sum of electronic and thermal Enthalpies -1420.447502 Eh
Sum of electronic and thermal Free Energies -1420.497932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9180 -2.6081 0.0099 2.7650

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9425 -85.4965 -78.8954 6.3228 -0.0019 0.0115

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