GENERAL INFO

Title: 000026234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17102
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 Cl 1 N 4 O 1 S 2
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: -1900.06523126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0503 1.8756 3.7961 4.7045

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2617 -127.0332 -125.6815 -17.4429 8.6878 5.0602

JOB |

Energies

Energy Value Units
SCF Done: -1900.06526201 Eh
Zero-point correction 0.219952 Eh
Thermal correction to Energy 0.239168 Eh
Thermal correction to Enthalpy 0.240112 Eh
Thermal correction to Gibbs Free Energy 0.169875 Eh
Sum of electronic and zero-point Energies -1899.845310 Eh
Sum of electronic and thermal Energies -1899.826094 Eh
Sum of electronic and thermal Enthalpies -1899.825150 Eh
Sum of electronic and thermal Free Energies -1899.895387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8015 -1.6933 4.0019 4.7041

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0623 -126.5095 -122.8251 -18.8104 -8.9656 -3.8961

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