GENERAL INFO

Title: 000053859
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35082
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 Cl 1 N 4 O 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: -1728.16578883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6589 -1.7076 -5.3078 7.9443

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1031 -165.0637 -128.7164 0.4228 -1.7865 11.9053

JOB |

Energies

Energy Value Units
SCF Done: -1728.16578021 Eh
Zero-point correction 0.222209 Eh
Thermal correction to Energy 0.242720 Eh
Thermal correction to Enthalpy 0.243664 Eh
Thermal correction to Gibbs Free Energy 0.168149 Eh
Sum of electronic and zero-point Energies -1727.943572 Eh
Sum of electronic and thermal Energies -1727.923060 Eh
Sum of electronic and thermal Enthalpies -1727.922116 Eh
Sum of electronic and thermal Free Energies -1727.997631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4335 -0.2766 5.7897 7.9448

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1060 -167.8700 -126.0598 -0.3598 -4.0152 -6.5384

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