GENERAL INFO

Title: 000286490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178368
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9ClN2O4S
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: -1615.70361458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9186 -1.3259 -0.4874 4.1655

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8154 -113.1767 -103.6984 -3.5635 1.5776 -1.8845

JOB |

Energies

Energy Value Units
SCF Done: -1615.70362696 Eh
Zero-point correction 0.176219 Eh
Thermal correction to Energy 0.193730 Eh
Thermal correction to Enthalpy 0.194675 Eh
Thermal correction to Gibbs Free Energy 0.127348 Eh
Sum of electronic and zero-point Energies -1615.527408 Eh
Sum of electronic and thermal Energies -1615.509897 Eh
Sum of electronic and thermal Enthalpies -1615.508952 Eh
Sum of electronic and thermal Free Energies -1615.576279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9244 -1.1709 0.7638 4.1660

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5947 -109.7887 -106.9710 -2.0472 2.1080 4.9568

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