GENERAL INFO

Title: 000083871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55159
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: -1162.18978285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4318 2.8654 -5.0398 5.9716

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7371 -124.6581 -114.3409 -20.1848 6.3060 -2.3222

JOB |

Energies

Energy Value Units
SCF Done: -1162.18978207 Eh
Zero-point correction 0.285826 Eh
Thermal correction to Energy 0.304346 Eh
Thermal correction to Enthalpy 0.305290 Eh
Thermal correction to Gibbs Free Energy 0.235026 Eh
Sum of electronic and zero-point Energies -1161.903956 Eh
Sum of electronic and thermal Energies -1161.885436 Eh
Sum of electronic and thermal Enthalpies -1161.884492 Eh
Sum of electronic and thermal Free Energies -1161.954756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4543 -2.0591 5.4135 5.9717

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9043 -126.4966 -113.3092 18.1675 -9.2123 0.0733

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