GENERAL INFO

Title: 000184597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112562
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 Cl 1 N 4 O 2 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: -1536.70163372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6535 -8.4129 0.8232 8.4783

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8575 -116.1520 -104.7876 -24.1445 10.7243 5.6438

JOB |

Energies

Energy Value Units
SCF Done: -1536.70170859 Eh
Zero-point correction 0.175283 Eh
Thermal correction to Energy 0.190248 Eh
Thermal correction to Enthalpy 0.191192 Eh
Thermal correction to Gibbs Free Energy 0.130215 Eh
Sum of electronic and zero-point Energies -1536.526425 Eh
Sum of electronic and thermal Energies -1536.511461 Eh
Sum of electronic and thermal Enthalpies -1536.510516 Eh
Sum of electronic and thermal Free Energies -1536.571494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9643 8.2361 0.4295 8.4780

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5488 -108.0985 -101.7460 24.5675 -3.3751 0.3673

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