GENERAL INFO

Title: 000257007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162139
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H23NO6S
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: -1525.97232015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2034 -4.1243 1.2864 4.4847

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5362 -153.9949 -147.5500 -10.0608 -3.9918 -1.4475

JOB |

Energies

Energy Value Units
SCF Done: -1525.97219055 Eh
Zero-point correction 0.373116 Eh
Thermal correction to Energy 0.398292 Eh
Thermal correction to Enthalpy 0.399236 Eh
Thermal correction to Gibbs Free Energy 0.315152 Eh
Sum of electronic and zero-point Energies -1525.599074 Eh
Sum of electronic and thermal Energies -1525.573899 Eh
Sum of electronic and thermal Enthalpies -1525.572955 Eh
Sum of electronic and thermal Free Energies -1525.657039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9070 4.3916 -0.0035 4.4843

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7757 -153.4592 -149.8516 6.7357 3.3484 -3.9653

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