GENERAL INFO

Title: 000230707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140585
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: -1407.95616502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2030 -1.2992 2.6383 10.6184

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1892 -127.7276 -142.1056 -1.5932 -5.2421 3.9896

JOB |

Energies

Energy Value Units
SCF Done: -1407.95608588 Eh
Zero-point correction 0.270366 Eh
Thermal correction to Energy 0.292121 Eh
Thermal correction to Enthalpy 0.293065 Eh
Thermal correction to Gibbs Free Energy 0.216132 Eh
Sum of electronic and zero-point Energies -1407.685720 Eh
Sum of electronic and thermal Energies -1407.663965 Eh
Sum of electronic and thermal Enthalpies -1407.663020 Eh
Sum of electronic and thermal Free Energies -1407.739954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.2100 -0.7193 -2.8272 10.6186

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2777 -126.7381 -142.5274 2.0179 -5.5991 -1.3731

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