GENERAL INFO

Title: 000264050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167228
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10ClNOS
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: -1488.46791358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9492 -2.6599 -2.6584 4.2358

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6025 -109.2426 -113.2661 -9.1175 1.4747 -3.0984

JOB |

Energies

Energy Value Units
SCF Done: -1488.46795270 Eh
Zero-point correction 0.194466 Eh
Thermal correction to Energy 0.209738 Eh
Thermal correction to Enthalpy 0.210682 Eh
Thermal correction to Gibbs Free Energy 0.148601 Eh
Sum of electronic and zero-point Energies -1488.273486 Eh
Sum of electronic and thermal Energies -1488.258215 Eh
Sum of electronic and thermal Enthalpies -1488.257271 Eh
Sum of electronic and thermal Free Energies -1488.319351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1993 2.8753 -2.1994 4.2357

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2033 -107.7137 -112.0063 -8.6888 -3.6038 3.2312

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