GENERAL INFO

Title: 000296613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189634
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13ClN2O4S
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: -1655.96767979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7064 -1.3546 -5.1991 6.0159

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0957 -130.0713 -127.4304 -15.8477 4.4815 3.4787

JOB |

Energies

Energy Value Units
SCF Done: -1655.96766675 Eh
Zero-point correction 0.222494 Eh
Thermal correction to Energy 0.242096 Eh
Thermal correction to Enthalpy 0.243040 Eh
Thermal correction to Gibbs Free Energy 0.173141 Eh
Sum of electronic and zero-point Energies -1655.745173 Eh
Sum of electronic and thermal Energies -1655.725571 Eh
Sum of electronic and thermal Enthalpies -1655.724627 Eh
Sum of electronic and thermal Free Energies -1655.794526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8224 -1.8483 4.9807 6.0158

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7245 -126.7943 -127.7177 15.8036 6.9644 -3.0831

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