GENERAL INFO

Title: 000157196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95147
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 Cl 1 N 3 O 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: -1442.29477889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0098 0.7365 0.7942 1.0832

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3666 -107.5939 -95.0708 -6.8991 -1.2050 1.2059

JOB |

Energies

Energy Value Units
SCF Done: -1442.29480613 Eh
Zero-point correction 0.140268 Eh
Thermal correction to Energy 0.155145 Eh
Thermal correction to Enthalpy 0.156089 Eh
Thermal correction to Gibbs Free Energy 0.097258 Eh
Sum of electronic and zero-point Energies -1442.154538 Eh
Sum of electronic and thermal Energies -1442.139661 Eh
Sum of electronic and thermal Enthalpies -1442.138717 Eh
Sum of electronic and thermal Free Energies -1442.197549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1352 0.7146 -0.8031 1.0834

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3291 -108.7437 -94.8273 -1.0888 -1.6932 -0.8987

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