GENERAL INFO

Title: 000073008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45067
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 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: -1516.75596313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1306 2.3642 0.0049 3.1826

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3071 -106.9965 -116.0161 -18.4543 0.0216 0.0022

JOB |

Energies

Energy Value Units
SCF Done: -1516.75588743 Eh
Zero-point correction 0.173296 Eh
Thermal correction to Energy 0.187374 Eh
Thermal correction to Enthalpy 0.188318 Eh
Thermal correction to Gibbs Free Energy 0.131000 Eh
Sum of electronic and zero-point Energies -1516.582591 Eh
Sum of electronic and thermal Energies -1516.568513 Eh
Sum of electronic and thermal Enthalpies -1516.567569 Eh
Sum of electronic and thermal Free Energies -1516.624888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3355 2.1624 0.0035 3.1828

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6411 -102.3560 -116.0154 -18.3120 0.0242 -0.0002

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