GENERAL INFO

Title: 000038353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24955
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 N 1 O 2 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: -1110.19574440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5601 1.6201 3.1205 3.8466

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1694 -113.0840 -113.9095 -0.5339 -3.1083 -9.7526

JOB |

Energies

Energy Value Units
SCF Done: -1110.19572301 Eh
Zero-point correction 0.318141 Eh
Thermal correction to Energy 0.337802 Eh
Thermal correction to Enthalpy 0.338747 Eh
Thermal correction to Gibbs Free Energy 0.267544 Eh
Sum of electronic and zero-point Energies -1109.877582 Eh
Sum of electronic and thermal Energies -1109.857921 Eh
Sum of electronic and thermal Enthalpies -1109.856976 Eh
Sum of electronic and thermal Free Energies -1109.928179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9365 2.4710 -2.2222 3.8463

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2525 -108.2370 -116.9532 -3.8460 2.2371 8.7613

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