GENERAL INFO

Title: 000270096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173901
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19NO4S
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: -1297.25507508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4336 -1.0477 4.8798 8.1426

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1635 -126.5413 -128.3013 -17.3095 20.3730 -1.0172

JOB |

Energies

Energy Value Units
SCF Done: -1297.25504425 Eh
Zero-point correction 0.310421 Eh
Thermal correction to Energy 0.330600 Eh
Thermal correction to Enthalpy 0.331544 Eh
Thermal correction to Gibbs Free Energy 0.258712 Eh
Sum of electronic and zero-point Energies -1296.944624 Eh
Sum of electronic and thermal Energies -1296.924444 Eh
Sum of electronic and thermal Enthalpies -1296.923500 Eh
Sum of electronic and thermal Free Energies -1296.996333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3100 0.6650 5.1026 8.1421

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4659 -126.8434 -128.7608 -10.3209 23.6571 -1.5698

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