GENERAL INFO

Title: 000070238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47338
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 29 N 1 O 3 S 2
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: -1587.95562770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8060 -1.7589 2.4310 5.6658

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.3678 -141.5613 -123.7732 -10.5294 11.6253 5.2700

JOB |

Energies

Energy Value Units
SCF Done: -1587.95558300 Eh
Zero-point correction 0.407403 Eh
Thermal correction to Energy 0.433837 Eh
Thermal correction to Enthalpy 0.434781 Eh
Thermal correction to Gibbs Free Energy 0.343498 Eh
Sum of electronic and zero-point Energies -1587.548180 Eh
Sum of electronic and thermal Energies -1587.521746 Eh
Sum of electronic and thermal Enthalpies -1587.520802 Eh
Sum of electronic and thermal Free Energies -1587.612085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8455 -2.6889 1.1811 5.6660

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.6207 -125.7220 -138.4629 10.7151 -7.1410 8.2333

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