GENERAL INFO

Title: 000026203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17110
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 Cl 1 N 3 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: -1407.33966239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6931 3.7415 0.4563 5.2770

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9202 -92.4906 -103.5783 7.4318 0.9449 1.2896

JOB |

Energies

Energy Value Units
SCF Done: -1407.33966178 Eh
Zero-point correction 0.160594 Eh
Thermal correction to Energy 0.174153 Eh
Thermal correction to Enthalpy 0.175097 Eh
Thermal correction to Gibbs Free Energy 0.118648 Eh
Sum of electronic and zero-point Energies -1407.179068 Eh
Sum of electronic and thermal Energies -1407.165509 Eh
Sum of electronic and thermal Enthalpies -1407.164565 Eh
Sum of electronic and thermal Free Energies -1407.221014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7889 -3.6725 0.0054 5.2766

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6517 -91.5236 -103.7257 5.2895 -0.0225 0.0141

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