GENERAL INFO

Title: 000250314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157504
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15NO4S
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: -1370.93092556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6903 2.6764 0.9438 4.6554

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9059 -126.1213 -142.8215 -7.3360 4.9407 3.6286

JOB |

Energies

Energy Value Units
SCF Done: -1370.93095739 Eh
Zero-point correction 0.276722 Eh
Thermal correction to Energy 0.296795 Eh
Thermal correction to Enthalpy 0.297740 Eh
Thermal correction to Gibbs Free Energy 0.227013 Eh
Sum of electronic and zero-point Energies -1370.654236 Eh
Sum of electronic and thermal Energies -1370.634162 Eh
Sum of electronic and thermal Enthalpies -1370.633218 Eh
Sum of electronic and thermal Free Energies -1370.703944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9817 -2.3884 0.3508 4.6563

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6412 -122.8014 -143.9373 -4.5754 -5.7180 -0.2982

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