GENERAL INFO

Title: 000132856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68660
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 21 N 1 O 4 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: -1222.48898163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4614 4.8809 -0.5057 4.9287

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8623 -116.3393 -117.5773 6.4732 7.4570 11.0355

JOB |

Energies

Energy Value Units
SCF Done: -1222.48901220 Eh
Zero-point correction 0.322301 Eh
Thermal correction to Energy 0.342170 Eh
Thermal correction to Enthalpy 0.343114 Eh
Thermal correction to Gibbs Free Energy 0.272588 Eh
Sum of electronic and zero-point Energies -1222.166711 Eh
Sum of electronic and thermal Energies -1222.146842 Eh
Sum of electronic and thermal Enthalpies -1222.145898 Eh
Sum of electronic and thermal Free Energies -1222.216424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1527 4.6738 -1.0565 4.9285

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7302 -115.2988 -120.6439 7.9352 8.1742 8.8149

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