GENERAL INFO

Title: 000290745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182404
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H17NO4S
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: -1448.44121104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8614 -0.7666 -3.0059 4.2203

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4794 -130.2724 -148.5484 5.7700 4.3290 5.6105

JOB |

Energies

Energy Value Units
SCF Done: -1448.44118304 Eh
Zero-point correction 0.312027 Eh
Thermal correction to Energy 0.335151 Eh
Thermal correction to Enthalpy 0.336095 Eh
Thermal correction to Gibbs Free Energy 0.254279 Eh
Sum of electronic and zero-point Energies -1448.129156 Eh
Sum of electronic and thermal Energies -1448.106032 Eh
Sum of electronic and thermal Enthalpies -1448.105088 Eh
Sum of electronic and thermal Free Energies -1448.186904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6702 -2.0695 2.5278 4.2194

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4245 -129.9353 -149.8392 -6.5277 1.7673 2.0373

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