GENERAL INFO

Title: 000117144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89745
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 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: -1161.96856377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9253 1.6639 -6.8851 8.6274

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0012 -98.2191 -118.9204 -8.1995 -1.7617 11.6213

JOB |

Energies

Energy Value Units
SCF Done: -1161.96849144 Eh
Zero-point correction 0.280432 Eh
Thermal correction to Energy 0.300490 Eh
Thermal correction to Enthalpy 0.301434 Eh
Thermal correction to Gibbs Free Energy 0.229783 Eh
Sum of electronic and zero-point Energies -1161.688060 Eh
Sum of electronic and thermal Energies -1161.668001 Eh
Sum of electronic and thermal Enthalpies -1161.667057 Eh
Sum of electronic and thermal Free Energies -1161.738709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9636 2.8351 -6.4625 8.6278

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4989 -94.1195 -123.8696 -6.2102 -3.5271 3.7499

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