GENERAL INFO

Title: 000050262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32968
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -1271.18954698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7763 3.5475 1.4974 3.9280

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7282 -76.3341 -80.4382 -2.8970 -2.8185 -1.5811

JOB |

Energies

Energy Value Units
SCF Done: -1271.18958613 Eh
Zero-point correction 0.127491 Eh
Thermal correction to Energy 0.139044 Eh
Thermal correction to Enthalpy 0.139988 Eh
Thermal correction to Gibbs Free Energy 0.089651 Eh
Sum of electronic and zero-point Energies -1271.062095 Eh
Sum of electronic and thermal Energies -1271.050542 Eh
Sum of electronic and thermal Enthalpies -1271.049598 Eh
Sum of electronic and thermal Free Energies -1271.099936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2323 -3.3470 1.6455 3.9279

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8150 -74.5462 -80.5409 -3.1532 2.6641 0.8088

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