GENERAL INFO

Title: 000070918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46669
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 Cl 1 N 1 O 3 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: -1175.93739665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1566 0.4331 0.0971 1.2389

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3928 -55.5774 -58.0295 -1.7435 -1.4730 -0.4318

JOB |

Energies

Energy Value Units
SCF Done: -1175.93741130 Eh
Zero-point correction 0.019107 Eh
Thermal correction to Energy 0.027274 Eh
Thermal correction to Enthalpy 0.028218 Eh
Thermal correction to Gibbs Free Energy -0.015807 Eh
Sum of electronic and zero-point Energies -1175.918304 Eh
Sum of electronic and thermal Energies -1175.910137 Eh
Sum of electronic and thermal Enthalpies -1175.909193 Eh
Sum of electronic and thermal Free Energies -1175.953219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2279 0.1593 -0.0411 1.2389

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5374 -55.1175 -57.5985 -1.9891 -1.2129 -0.7055

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