GENERAL INFO

Title: 000115419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93838
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 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: -1340.78338076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6788 -0.7171 -0.0621 2.7738

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8980 -96.1106 -102.3959 -4.2709 2.0510 -6.2990

JOB |

Energies

Energy Value Units
SCF Done: -1340.78338056 Eh
Zero-point correction 0.243972 Eh
Thermal correction to Energy 0.260081 Eh
Thermal correction to Enthalpy 0.261026 Eh
Thermal correction to Gibbs Free Energy 0.197745 Eh
Sum of electronic and zero-point Energies -1340.539408 Eh
Sum of electronic and thermal Energies -1340.523299 Eh
Sum of electronic and thermal Enthalpies -1340.522355 Eh
Sum of electronic and thermal Free Energies -1340.585636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6470 0.8186 0.1294 2.7738

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1485 -95.3249 -102.9249 4.3542 -1.5068 -6.0200

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