GENERAL INFO

Title: 000002066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/540
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 25 N 1 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: -1263.87040728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4216 2.3412 -2.3420 3.6038

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0679 -139.1475 -128.6823 3.1897 7.9716 -4.0032

JOB |

Energies

Energy Value Units
SCF Done: -1263.87040219 Eh
Zero-point correction 0.374860 Eh
Thermal correction to Energy 0.399785 Eh
Thermal correction to Enthalpy 0.400729 Eh
Thermal correction to Gibbs Free Energy 0.316797 Eh
Sum of electronic and zero-point Energies -1263.495542 Eh
Sum of electronic and thermal Energies -1263.470617 Eh
Sum of electronic and thermal Enthalpies -1263.469673 Eh
Sum of electronic and thermal Free Energies -1263.553605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4335 2.6690 1.9526 3.6043

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1758 -137.7657 -128.7509 -3.3139 9.1125 4.7776

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