GENERAL INFO

Title: 000238990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145110
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H23NO5S
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: -1526.97211860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6661 5.3316 -2.9501 6.3170

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4643 -153.6102 -170.7653 5.5612 -5.3503 8.5443

JOB |

Energies

Energy Value Units
SCF Done: -1526.97204617 Eh
Zero-point correction 0.380076 Eh
Thermal correction to Energy 0.405510 Eh
Thermal correction to Enthalpy 0.406455 Eh
Thermal correction to Gibbs Free Energy 0.321525 Eh
Sum of electronic and zero-point Energies -1526.591970 Eh
Sum of electronic and thermal Energies -1526.566536 Eh
Sum of electronic and thermal Enthalpies -1526.565592 Eh
Sum of electronic and thermal Free Energies -1526.650521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9704 5.9669 0.6587 6.3183

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5020 -167.7624 -156.7872 4.6983 -1.0741 11.3653

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