GENERAL INFO

Title: 000047902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30875
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 Cl 1 N 5 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: -1747.36270305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1136 -8.0576 2.3899 8.4053

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4175 -164.8778 -144.8739 -6.8099 -14.5643 -6.8649

JOB |

Energies

Energy Value Units
SCF Done: -1747.36274755 Eh
Zero-point correction 0.248385 Eh
Thermal correction to Energy 0.268737 Eh
Thermal correction to Enthalpy 0.269681 Eh
Thermal correction to Gibbs Free Energy 0.195605 Eh
Sum of electronic and zero-point Energies -1747.114363 Eh
Sum of electronic and thermal Energies -1747.094011 Eh
Sum of electronic and thermal Enthalpies -1747.093067 Eh
Sum of electronic and thermal Free Energies -1747.167142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4524 -5.1933 1.4300 8.4053

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4756 -157.5416 -147.1011 7.1469 -1.1962 -18.1807

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