GENERAL INFO

Title: 000134943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70227
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 Cl 1 N 4 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: -1385.28154032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0099 2.0705 3.2443 3.8488

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4023 -93.9010 -87.6678 0.3344 -4.4622 8.5882

JOB |

Energies

Energy Value Units
SCF Done: -1385.28149576 Eh
Zero-point correction 0.144785 Eh
Thermal correction to Energy 0.157358 Eh
Thermal correction to Enthalpy 0.158302 Eh
Thermal correction to Gibbs Free Energy 0.103379 Eh
Sum of electronic and zero-point Energies -1385.136711 Eh
Sum of electronic and thermal Energies -1385.124138 Eh
Sum of electronic and thermal Enthalpies -1385.123194 Eh
Sum of electronic and thermal Free Energies -1385.178117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4446 2.7718 2.6330 3.8488

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1451 -90.0698 -92.6886 -3.8079 -6.9170 8.2308

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