GENERAL INFO

Title: 000293145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190786
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: -1525.66556889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2649 -3.6565 1.7846 11.0419

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5999 -109.9684 -116.0019 9.7340 -1.2249 0.5829

JOB |

Energies

Energy Value Units
SCF Done: -1525.66553572 Eh
Zero-point correction 0.206070 Eh
Thermal correction to Energy 0.223205 Eh
Thermal correction to Enthalpy 0.224149 Eh
Thermal correction to Gibbs Free Energy 0.159032 Eh
Sum of electronic and zero-point Energies -1525.459465 Eh
Sum of electronic and thermal Energies -1525.442331 Eh
Sum of electronic and thermal Enthalpies -1525.441387 Eh
Sum of electronic and thermal Free Energies -1525.506504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.3443 3.6409 -1.2917 11.0421

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0560 -110.4631 -115.4668 -11.3529 3.8019 0.4799

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