GENERAL INFO

Title: 000239915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152881
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19NO4S
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: -1259.17599857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2807 3.0640 -0.3664 3.3411

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9169 -123.8420 -121.6318 0.9419 -0.4322 7.5267

JOB |

Energies

Energy Value Units
SCF Done: -1259.17599545 Eh
Zero-point correction 0.301567 Eh
Thermal correction to Energy 0.322840 Eh
Thermal correction to Enthalpy 0.323785 Eh
Thermal correction to Gibbs Free Energy 0.246733 Eh
Sum of electronic and zero-point Energies -1258.874428 Eh
Sum of electronic and thermal Energies -1258.853155 Eh
Sum of electronic and thermal Enthalpies -1258.852211 Eh
Sum of electronic and thermal Free Energies -1258.929262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2412 2.8090 -1.3151 3.3407

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3501 -119.1353 -126.0313 0.6012 -1.2900 6.5513

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