GENERAL INFO

Title: 000013953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9644
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 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: -1355.86502575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7607 5.4091 -0.7476 6.1187

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0900 -149.2312 -138.1320 24.0460 7.9561 1.2493

JOB |

Energies

Energy Value Units
SCF Done: -1355.86480895 Eh
Zero-point correction 0.378713 Eh
Thermal correction to Energy 0.401420 Eh
Thermal correction to Enthalpy 0.402364 Eh
Thermal correction to Gibbs Free Energy 0.324013 Eh
Sum of electronic and zero-point Energies -1355.486096 Eh
Sum of electronic and thermal Energies -1355.463389 Eh
Sum of electronic and thermal Enthalpies -1355.462445 Eh
Sum of electronic and thermal Free Energies -1355.540796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7966 5.0126 2.1192 6.1187

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1842 -147.3017 -140.1431 -25.2959 0.6576 -4.1847

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