GENERAL INFO

Title: 000146621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78546
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 Cl 1 N 3 O 5 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: -1593.79113019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7137 2.7687 -1.7158 4.2396

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2262 -114.7014 -101.8837 7.0633 -9.7697 2.2298

JOB |

Energies

Energy Value Units
SCF Done: -1593.79107964 Eh
Zero-point correction 0.171401 Eh
Thermal correction to Energy 0.189218 Eh
Thermal correction to Enthalpy 0.190163 Eh
Thermal correction to Gibbs Free Energy 0.121366 Eh
Sum of electronic and zero-point Energies -1593.619678 Eh
Sum of electronic and thermal Energies -1593.601861 Eh
Sum of electronic and thermal Enthalpies -1593.600917 Eh
Sum of electronic and thermal Free Energies -1593.669714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5106 -2.9794 -1.6715 4.2396

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6598 -114.9386 -100.2686 7.8167 8.3030 -0.3693

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