GENERAL INFO

Title: 000286206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178686
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12ClNO4S
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: -1752.98971598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9256 3.1803 -2.4552 4.1230

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5179 -147.9548 -137.5056 9.2623 4.0457 -0.2066

JOB |

Energies

Energy Value Units
SCF Done: -1752.98973849 Eh
Zero-point correction 0.231883 Eh
Thermal correction to Energy 0.252242 Eh
Thermal correction to Enthalpy 0.253186 Eh
Thermal correction to Gibbs Free Energy 0.180557 Eh
Sum of electronic and zero-point Energies -1752.757855 Eh
Sum of electronic and thermal Energies -1752.737497 Eh
Sum of electronic and thermal Enthalpies -1752.736552 Eh
Sum of electronic and thermal Free Energies -1752.809182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7213 -2.7330 -3.0009 4.1225

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0674 -149.7056 -138.5679 5.9256 -2.9061 -1.7757

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