GENERAL INFO

Title: 000071105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46536
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 Cl 1 N 3 O 1 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: -1486.03412382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7915 -0.7208 -0.2543 1.9477

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3402 -114.3408 -110.0769 -27.4253 4.0885 1.2185

JOB |

Energies

Energy Value Units
SCF Done: -1486.03411619 Eh
Zero-point correction 0.229537 Eh
Thermal correction to Energy 0.247207 Eh
Thermal correction to Enthalpy 0.248151 Eh
Thermal correction to Gibbs Free Energy 0.181198 Eh
Sum of electronic and zero-point Energies -1485.804579 Eh
Sum of electronic and thermal Energies -1485.786909 Eh
Sum of electronic and thermal Enthalpies -1485.785965 Eh
Sum of electronic and thermal Free Energies -1485.852918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7767 0.7637 -0.2313 1.9477

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5880 -113.1682 -110.1024 -27.8339 -4.7285 -1.1630

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