GENERAL INFO

Title: 000179971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109789
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: -1356.03975001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9864 2.4935 2.5999 3.7349

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3449 -125.5335 -137.0053 3.0725 -12.7494 -4.9841

JOB |

Energies

Energy Value Units
SCF Done: -1356.03959727 Eh
Zero-point correction 0.379797 Eh
Thermal correction to Energy 0.404262 Eh
Thermal correction to Enthalpy 0.405206 Eh
Thermal correction to Gibbs Free Energy 0.321112 Eh
Sum of electronic and zero-point Energies -1355.659801 Eh
Sum of electronic and thermal Energies -1355.635335 Eh
Sum of electronic and thermal Enthalpies -1355.634391 Eh
Sum of electronic and thermal Free Energies -1355.718485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6418 2.0881 2.6259 3.7351

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5091 -128.5840 -136.7800 7.5536 -13.1784 -1.5042

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