GENERAL INFO

Title: 000048725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30124
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: -1240.71832016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0290 -1.8280 1.7792 2.5511

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8454 -132.1364 -125.9725 -1.8621 6.9830 -3.8327

JOB |

Energies

Energy Value Units
SCF Done: -1240.71830841 Eh
Zero-point correction 0.339831 Eh
Thermal correction to Energy 0.360706 Eh
Thermal correction to Enthalpy 0.361650 Eh
Thermal correction to Gibbs Free Energy 0.289477 Eh
Sum of electronic and zero-point Energies -1240.378478 Eh
Sum of electronic and thermal Energies -1240.357602 Eh
Sum of electronic and thermal Enthalpies -1240.356658 Eh
Sum of electronic and thermal Free Energies -1240.428831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2669 -1.0644 2.3036 2.5516

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1927 -128.9508 -130.0917 7.0190 -3.2081 -4.0702

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