GENERAL INFO

Title: 000099752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63255
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 Cl 1 N 1 O 2 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: -1527.89415848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5010 5.3636 -2.4138 7.4063

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3690 -116.8684 -115.6122 9.4478 3.9459 -2.2139

JOB |

Energies

Energy Value Units
SCF Done: -1527.89414358 Eh
Zero-point correction 0.239539 Eh
Thermal correction to Energy 0.255658 Eh
Thermal correction to Enthalpy 0.256602 Eh
Thermal correction to Gibbs Free Energy 0.192545 Eh
Sum of electronic and zero-point Energies -1527.654605 Eh
Sum of electronic and thermal Energies -1527.638486 Eh
Sum of electronic and thermal Enthalpies -1527.637542 Eh
Sum of electronic and thermal Free Energies -1527.701598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1524 5.1959 3.2586 7.4067

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3842 -117.0570 -114.2103 -11.1851 1.8523 2.4706

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