GENERAL INFO

Title: 000246324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151768
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17Cl2N3O2S
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: -2289.34039256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7968 -3.0811 3.1496 6.5132

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.8891 -168.4058 -162.1101 5.8305 -10.3387 0.4816

JOB |

Energies

Energy Value Units
SCF Done: -2289.34040191 Eh
Zero-point correction 0.308978 Eh
Thermal correction to Energy 0.333613 Eh
Thermal correction to Enthalpy 0.334557 Eh
Thermal correction to Gibbs Free Energy 0.249443 Eh
Sum of electronic and zero-point Energies -2289.031424 Eh
Sum of electronic and thermal Energies -2289.006789 Eh
Sum of electronic and thermal Enthalpies -2289.005845 Eh
Sum of electronic and thermal Free Energies -2289.090959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1287 3.2555 -2.3485 6.5128

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.6223 -166.5343 -160.6864 -4.6534 6.3232 -2.3984

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