GENERAL INFO

Title: 000049250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29871
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: -1240.71295753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5020 0.0889 -1.8409 3.1076

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1485 -131.8115 -129.0109 1.4993 4.0253 -1.9178

JOB |

Energies

Energy Value Units
SCF Done: -1240.71288471 Eh
Zero-point correction 0.339461 Eh
Thermal correction to Energy 0.361525 Eh
Thermal correction to Enthalpy 0.362470 Eh
Thermal correction to Gibbs Free Energy 0.285677 Eh
Sum of electronic and zero-point Energies -1240.373424 Eh
Sum of electronic and thermal Energies -1240.351359 Eh
Sum of electronic and thermal Enthalpies -1240.350415 Eh
Sum of electronic and thermal Free Energies -1240.427208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5054 -0.1981 -1.8271 3.1072

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2478 -132.1778 -128.8294 1.0378 -3.3327 1.8827

Report data Creative Commons License
This HTML file Creative Commons License