GENERAL INFO

Title: 000257439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161855
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19NO4S
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: -1259.16774789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6281 1.1536 -3.4241 4.4679

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7286 -122.0163 -124.3514 9.5509 5.0752 0.5845

JOB |

Energies

Energy Value Units
SCF Done: -1259.16778284 Eh
Zero-point correction 0.301903 Eh
Thermal correction to Energy 0.323211 Eh
Thermal correction to Enthalpy 0.324155 Eh
Thermal correction to Gibbs Free Energy 0.248471 Eh
Sum of electronic and zero-point Energies -1258.865880 Eh
Sum of electronic and thermal Energies -1258.844572 Eh
Sum of electronic and thermal Enthalpies -1258.843628 Eh
Sum of electronic and thermal Free Energies -1258.919312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5238 0.6661 3.6253 4.4673

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8852 -121.4593 -125.0295 -10.9702 2.4637 0.6363

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