GENERAL INFO

Title: 000036974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23484
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 Cl 1 N 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: -1394.88849401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1026 -2.8132 -0.0240 6.7198

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1582 -97.4294 -106.4196 8.9175 0.5065 0.0525

JOB |

Energies

Energy Value Units
SCF Done: -1394.88847328 Eh
Zero-point correction 0.237219 Eh
Thermal correction to Energy 0.254503 Eh
Thermal correction to Enthalpy 0.255447 Eh
Thermal correction to Gibbs Free Energy 0.189565 Eh
Sum of electronic and zero-point Energies -1394.651254 Eh
Sum of electronic and thermal Energies -1394.633971 Eh
Sum of electronic and thermal Enthalpies -1394.633027 Eh
Sum of electronic and thermal Free Energies -1394.698908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9471 -3.1097 -0.3578 6.7206

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8001 -95.9753 -106.4346 -9.3233 0.2639 0.6205

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