GENERAL INFO

Title: 000178838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104333
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -1710.12645118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1517 0.4954 2.8452 3.1092

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1139 -117.0069 -129.7184 -21.0771 20.5102 4.7035

JOB |

Energies

Energy Value Units
SCF Done: -1710.12643467 Eh
Zero-point correction 0.217683 Eh
Thermal correction to Energy 0.238564 Eh
Thermal correction to Enthalpy 0.239508 Eh
Thermal correction to Gibbs Free Energy 0.164127 Eh
Sum of electronic and zero-point Energies -1709.908751 Eh
Sum of electronic and thermal Energies -1709.887871 Eh
Sum of electronic and thermal Enthalpies -1709.886927 Eh
Sum of electronic and thermal Free Energies -1709.962308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1015 0.5319 2.8585 3.1092

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1983 -112.3312 -128.5300 -17.7837 20.3160 3.3843

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