GENERAL INFO

Title: 000023793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15865
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 Br 1 Cl 1 N 1 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: -1429.68724558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6361 3.6253 -0.3405 3.6964

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2122 -131.5733 -125.9929 -9.4118 -1.1421 -2.5658

JOB |

Energies

Energy Value Units
SCF Done: -1429.68721815 Eh
Zero-point correction 0.248118 Eh
Thermal correction to Energy 0.265934 Eh
Thermal correction to Enthalpy 0.266878 Eh
Thermal correction to Gibbs Free Energy 0.198609 Eh
Sum of electronic and zero-point Energies -1429.439101 Eh
Sum of electronic and thermal Energies -1429.421284 Eh
Sum of electronic and thermal Enthalpies -1429.420340 Eh
Sum of electronic and thermal Free Energies -1429.488609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2193 -3.3504 0.9780 3.6970

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5941 -123.4283 -127.1427 -7.4565 4.6969 1.3225

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