GENERAL INFO

Title: 000119545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108498
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 Cl 1 N 3 O 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: -1557.90561443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2690 3.4820 -1.9520 4.1887

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8179 -114.7430 -95.4741 14.2231 -12.5107 -2.9511

JOB |

Energies

Energy Value Units
SCF Done: -1557.90553533 Eh
Zero-point correction 0.195590 Eh
Thermal correction to Energy 0.213662 Eh
Thermal correction to Enthalpy 0.214606 Eh
Thermal correction to Gibbs Free Energy 0.145125 Eh
Sum of electronic and zero-point Energies -1557.709945 Eh
Sum of electronic and thermal Energies -1557.691873 Eh
Sum of electronic and thermal Enthalpies -1557.690929 Eh
Sum of electronic and thermal Free Energies -1557.760410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8642 -1.8281 3.6681 4.1886

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4534 -111.5630 -96.5252 -5.0071 14.0556 7.4948

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