GENERAL INFO

Title: 000125137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76945
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 N 2 O 3 S 1
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: -1160.96553014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1970 1.7012 -0.4594 3.6505

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3778 -103.3340 -109.6890 -3.0554 -2.7843 -4.8834

JOB |

Energies

Energy Value Units
SCF Done: -1160.96552012 Eh
Zero-point correction 0.263972 Eh
Thermal correction to Energy 0.280812 Eh
Thermal correction to Enthalpy 0.281757 Eh
Thermal correction to Gibbs Free Energy 0.220043 Eh
Sum of electronic and zero-point Energies -1160.701548 Eh
Sum of electronic and thermal Energies -1160.684708 Eh
Sum of electronic and thermal Enthalpies -1160.683763 Eh
Sum of electronic and thermal Free Energies -1160.745477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2256 -1.6634 0.3904 3.6502

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4923 -103.3841 -110.4736 2.1175 2.3083 -4.5022

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