GENERAL INFO

Title: 000049059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29981
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 N 1 O 2 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: -1225.58355978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2307 -3.2871 1.0298 3.6579

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9871 -127.3462 -129.4093 -6.5991 -0.6486 -0.6125

JOB |

Energies

Energy Value Units
SCF Done: -1225.58349411 Eh
Zero-point correction 0.360423 Eh
Thermal correction to Energy 0.380436 Eh
Thermal correction to Enthalpy 0.381380 Eh
Thermal correction to Gibbs Free Energy 0.308815 Eh
Sum of electronic and zero-point Energies -1225.223071 Eh
Sum of electronic and thermal Energies -1225.203059 Eh
Sum of electronic and thermal Enthalpies -1225.202114 Eh
Sum of electronic and thermal Free Energies -1225.274679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5284 3.2741 0.5677 3.6576

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2694 -128.8118 -129.3102 -6.7527 1.6508 0.2145

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