GENERAL INFO

Title: 000163536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100976
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 Cl 1 N 4 O 1 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: -1498.46441207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5252 -0.9417 0.1220 1.7966

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2774 -104.7475 -109.9050 7.8989 -1.5832 0.9807

JOB |

Energies

Energy Value Units
SCF Done: -1498.46444469 Eh
Zero-point correction 0.154295 Eh
Thermal correction to Energy 0.167972 Eh
Thermal correction to Enthalpy 0.168916 Eh
Thermal correction to Gibbs Free Energy 0.112375 Eh
Sum of electronic and zero-point Energies -1498.310150 Eh
Sum of electronic and thermal Energies -1498.296473 Eh
Sum of electronic and thermal Enthalpies -1498.295529 Eh
Sum of electronic and thermal Free Energies -1498.352070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5774 0.8464 -0.1498 1.7964

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0965 -103.7843 -109.9818 -8.7917 1.8851 0.8269

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