GENERAL INFO

Title: 000284407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179958
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H14ClNO3S
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: -1412.65275988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3073 -1.8251 -2.2669 3.1904

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8586 -99.0702 -92.2098 -9.2643 5.4264 -0.4944

JOB |

Energies

Energy Value Units
SCF Done: -1412.65285186 Eh
Zero-point correction 0.212579 Eh
Thermal correction to Energy 0.227567 Eh
Thermal correction to Enthalpy 0.228511 Eh
Thermal correction to Gibbs Free Energy 0.168432 Eh
Sum of electronic and zero-point Energies -1412.440273 Eh
Sum of electronic and thermal Energies -1412.425285 Eh
Sum of electronic and thermal Enthalpies -1412.424341 Eh
Sum of electronic and thermal Free Energies -1412.484420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3544 0.3043 -2.8733 3.1911

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7537 -93.5987 -96.2572 -10.3136 -3.6992 -3.2774

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