GENERAL INFO

Title: 000093834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64903
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 Cl 1 N 1 O 2 P 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: -1906.58891598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2328 -0.9750 3.8359 3.9647

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9063 -113.8956 -138.8659 4.1744 1.8354 -1.2373

JOB |

Energies

Energy Value Units
SCF Done: -1906.58869588 Eh
Zero-point correction 0.232630 Eh
Thermal correction to Energy 0.252151 Eh
Thermal correction to Enthalpy 0.253095 Eh
Thermal correction to Gibbs Free Energy 0.180113 Eh
Sum of electronic and zero-point Energies -1906.356066 Eh
Sum of electronic and thermal Energies -1906.336545 Eh
Sum of electronic and thermal Enthalpies -1906.335601 Eh
Sum of electronic and thermal Free Energies -1906.408583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4054 -0.7017 -3.8812 3.9649

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8978 -113.0073 -136.7289 -3.1913 -0.8840 3.8986

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