GENERAL INFO

Title: 000248681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150424
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11ClN2S
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: -1430.52764567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5801 -1.9510 -1.2068 3.4525

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5453 -105.6335 -109.9234 3.2601 -8.2584 1.1393

JOB |

Energies

Energy Value Units
SCF Done: -1430.52763736 Eh
Zero-point correction 0.199626 Eh
Thermal correction to Energy 0.214761 Eh
Thermal correction to Enthalpy 0.215705 Eh
Thermal correction to Gibbs Free Energy 0.154690 Eh
Sum of electronic and zero-point Energies -1430.328011 Eh
Sum of electronic and thermal Energies -1430.312876 Eh
Sum of electronic and thermal Enthalpies -1430.311932 Eh
Sum of electronic and thermal Free Energies -1430.372947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7864 0.5771 -1.9550 3.4524

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8064 -103.9600 -108.0837 8.8593 6.0789 -2.3933

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