GENERAL INFO

Title: 000024377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16743
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: -1161.97761772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6488 0.3202 0.2790 2.6826

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4596 -121.8888 -106.4312 20.8292 -18.6464 9.7127

JOB |

Energies

Energy Value Units
SCF Done: -1161.97769551 Eh
Zero-point correction 0.279549 Eh
Thermal correction to Energy 0.299276 Eh
Thermal correction to Enthalpy 0.300220 Eh
Thermal correction to Gibbs Free Energy 0.228813 Eh
Sum of electronic and zero-point Energies -1161.698146 Eh
Sum of electronic and thermal Energies -1161.678420 Eh
Sum of electronic and thermal Enthalpies -1161.677476 Eh
Sum of electronic and thermal Free Energies -1161.748883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6517 -0.3125 0.2502 2.6818

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9248 -118.7747 -108.7640 18.6571 21.1716 -10.8771

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