GENERAL INFO

Title: 000232816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135862
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: -1488.50000224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2738 -0.0181 0.2855 1.3055

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4725 -108.9781 -111.0553 2.0064 3.7554 5.7443

JOB |

Energies

Energy Value Units
SCF Done: -1488.49998582 Eh
Zero-point correction 0.195583 Eh
Thermal correction to Energy 0.210954 Eh
Thermal correction to Enthalpy 0.211898 Eh
Thermal correction to Gibbs Free Energy 0.149675 Eh
Sum of electronic and zero-point Energies -1488.304402 Eh
Sum of electronic and thermal Energies -1488.289032 Eh
Sum of electronic and thermal Enthalpies -1488.288088 Eh
Sum of electronic and thermal Free Energies -1488.350310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2717 -0.1182 0.2693 1.3053

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7475 -105.0782 -114.8733 3.0891 -2.7141 -3.2302

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