GENERAL INFO

Title: 000033528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21783
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 19 N 1 O 1 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: -957.755248133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3636 3.5522 -0.8855 3.6790

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9927 -99.3993 -94.0752 13.2185 -8.4660 1.0375

JOB |

Energies

Energy Value Units
SCF Done: -957.755205515 Eh
Zero-point correction 0.280237 Eh
Thermal correction to Energy 0.296909 Eh
Thermal correction to Enthalpy 0.297853 Eh
Thermal correction to Gibbs Free Energy 0.231379 Eh
Sum of electronic and zero-point Energies -957.474969 Eh
Sum of electronic and thermal Energies -957.458296 Eh
Sum of electronic and thermal Enthalpies -957.457352 Eh
Sum of electronic and thermal Free Energies -957.523827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2891 -3.6615 0.2078 3.6788

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4576 -101.0015 -93.8883 14.7544 4.2662 0.8401

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