GENERAL INFO

Title: 000149741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82932
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 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: -1633.03609441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0419 -1.0909 -3.1016 3.8703

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7492 -109.8391 -110.4346 3.1432 -10.0041 -2.9020

JOB |

Energies

Energy Value Units
SCF Done: -1633.03612334 Eh
Zero-point correction 0.199637 Eh
Thermal correction to Energy 0.218146 Eh
Thermal correction to Enthalpy 0.219090 Eh
Thermal correction to Gibbs Free Energy 0.148502 Eh
Sum of electronic and zero-point Energies -1632.836487 Eh
Sum of electronic and thermal Energies -1632.817977 Eh
Sum of electronic and thermal Enthalpies -1632.817033 Eh
Sum of electronic and thermal Free Energies -1632.887621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3005 -0.5606 -3.0619 3.8706

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0162 -108.0774 -113.2415 8.4012 9.0221 0.0332

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