GENERAL INFO

Title: 000293148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190780
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: -1525.68189274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0145 4.2572 -0.9465 10.0140

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0541 -107.9633 -114.5949 -6.1982 4.8355 -2.9755

JOB |

Energies

Energy Value Units
SCF Done: -1525.68185292 Eh
Zero-point correction 0.206015 Eh
Thermal correction to Energy 0.223395 Eh
Thermal correction to Enthalpy 0.224339 Eh
Thermal correction to Gibbs Free Energy 0.158309 Eh
Sum of electronic and zero-point Energies -1525.475838 Eh
Sum of electronic and thermal Energies -1525.458458 Eh
Sum of electronic and thermal Enthalpies -1525.457514 Eh
Sum of electronic and thermal Free Energies -1525.523544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0919 3.1881 -2.7301 10.0140

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7517 -110.6571 -111.7015 -7.6138 6.7683 -4.2928

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