GENERAL INFO

Title: 000058844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38101
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 11 Cl 1 N 2 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: -1620.78032628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7370 -0.7586 3.6620 7.7054

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.7181 -131.0486 -141.6262 4.2812 -5.7293 2.2055

JOB |

Energies

Energy Value Units
SCF Done: -1620.78035852 Eh
Zero-point correction 0.227040 Eh
Thermal correction to Energy 0.246499 Eh
Thermal correction to Enthalpy 0.247444 Eh
Thermal correction to Gibbs Free Energy 0.174531 Eh
Sum of electronic and zero-point Energies -1620.553319 Eh
Sum of electronic and thermal Energies -1620.533859 Eh
Sum of electronic and thermal Enthalpies -1620.532915 Eh
Sum of electronic and thermal Free Energies -1620.605828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9119 -3.4057 -0.0541 7.7056

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.4804 -140.0095 -130.5042 3.3489 0.1437 -0.0905

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