GENERAL INFO

Title: 000233702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138565
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17NO5S
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: -1485.33810867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1693 4.8719 0.3517 5.3446

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0540 -170.8051 -143.6278 38.0960 -5.6656 3.1775

JOB |

Energies

Energy Value Units
SCF Done: -1485.33804115 Eh
Zero-point correction 0.307373 Eh
Thermal correction to Energy 0.331297 Eh
Thermal correction to Enthalpy 0.332241 Eh
Thermal correction to Gibbs Free Energy 0.250042 Eh
Sum of electronic and zero-point Energies -1485.030668 Eh
Sum of electronic and thermal Energies -1485.006744 Eh
Sum of electronic and thermal Enthalpies -1485.005800 Eh
Sum of electronic and thermal Free Energies -1485.087999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6241 4.3542 -1.6487 5.3444

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8325 -163.5885 -143.4300 -40.3340 7.0203 1.9855

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