GENERAL INFO

Title: 000286923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185223
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15NO5S
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: -1407.93006240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5441 2.7006 0.3405 3.7258

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6108 -147.9671 -141.2463 -2.1252 1.0130 4.5508

JOB |

Energies

Energy Value Units
SCF Done: -1407.93009398 Eh
Zero-point correction 0.271168 Eh
Thermal correction to Energy 0.292254 Eh
Thermal correction to Enthalpy 0.293198 Eh
Thermal correction to Gibbs Free Energy 0.218840 Eh
Sum of electronic and zero-point Energies -1407.658926 Eh
Sum of electronic and thermal Energies -1407.637840 Eh
Sum of electronic and thermal Enthalpies -1407.636896 Eh
Sum of electronic and thermal Free Energies -1407.711254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2641 -0.1453 -2.9548 3.7254

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6000 -141.6711 -144.8445 -1.8811 5.5731 4.2040

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