GENERAL INFO

Title: 000052059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34139
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 22 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: -1240.71374679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1676 0.3895 -1.7398 2.8067

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0520 -133.2477 -127.0961 -3.4449 5.3373 -0.1669

JOB |

Energies

Energy Value Units
SCF Done: -1240.71371669 Eh
Zero-point correction 0.338840 Eh
Thermal correction to Energy 0.360966 Eh
Thermal correction to Enthalpy 0.361910 Eh
Thermal correction to Gibbs Free Energy 0.285448 Eh
Sum of electronic and zero-point Energies -1240.374876 Eh
Sum of electronic and thermal Energies -1240.352751 Eh
Sum of electronic and thermal Enthalpies -1240.351807 Eh
Sum of electronic and thermal Free Energies -1240.428269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2101 -0.1213 1.7271 2.8075

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4843 -133.8627 -127.1945 0.3822 4.8279 -0.9315

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