GENERAL INFO

Title: 000255686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156322
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12ClNO3S
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: -1525.60772724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9729 -3.8123 -0.1735 3.9383

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6893 -130.9789 -98.9648 -2.4565 -0.4482 -1.3620

JOB |

Energies

Energy Value Units
SCF Done: -1525.60767675 Eh
Zero-point correction 0.207318 Eh
Thermal correction to Energy 0.223033 Eh
Thermal correction to Enthalpy 0.223977 Eh
Thermal correction to Gibbs Free Energy 0.162283 Eh
Sum of electronic and zero-point Energies -1525.400359 Eh
Sum of electronic and thermal Energies -1525.384643 Eh
Sum of electronic and thermal Enthalpies -1525.383699 Eh
Sum of electronic and thermal Free Energies -1525.445393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1713 -3.7605 -0.0291 3.9388

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5326 -130.7174 -98.8998 -4.4027 -0.1984 -0.2391

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