GENERAL INFO

Title: 000185224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111257
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 N 1 O 1 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: -1112.40497853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5945 1.7978 -1.0874 2.1836

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4607 -109.3246 -119.7115 2.8097 4.0453 -3.4773

JOB |

Energies

Energy Value Units
SCF Done: -1112.40489997 Eh
Zero-point correction 0.347889 Eh
Thermal correction to Energy 0.369005 Eh
Thermal correction to Enthalpy 0.369949 Eh
Thermal correction to Gibbs Free Energy 0.291787 Eh
Sum of electronic and zero-point Energies -1112.057011 Eh
Sum of electronic and thermal Energies -1112.035895 Eh
Sum of electronic and thermal Enthalpies -1112.034951 Eh
Sum of electronic and thermal Free Energies -1112.113113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6318 1.9891 0.6421 2.1836

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2298 -108.6634 -121.4796 -2.7460 3.9884 0.4604

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