GENERAL INFO

Title: 000013280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10139
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 Cl 1 N 2 O 3 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: -1580.91333860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7417 -7.7619 -2.5311 8.6122

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0265 -120.3601 -112.9378 7.1401 -12.5350 -4.9570

JOB |

Energies

Energy Value Units
SCF Done: -1580.91334333 Eh
Zero-point correction 0.220753 Eh
Thermal correction to Energy 0.239631 Eh
Thermal correction to Enthalpy 0.240575 Eh
Thermal correction to Gibbs Free Energy 0.170527 Eh
Sum of electronic and zero-point Energies -1580.692591 Eh
Sum of electronic and thermal Energies -1580.673712 Eh
Sum of electronic and thermal Enthalpies -1580.672768 Eh
Sum of electronic and thermal Free Energies -1580.742816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2836 8.0299 2.1179 8.6128

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4967 -119.0629 -113.1633 -5.4136 13.3868 -4.9419

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