GENERAL INFO

Title: 000188884
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117459
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1150.46580851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8856 0.2328 -0.4910 1.9623

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6169 -114.7531 -125.1682 -11.3695 -3.4771 2.4656

JOB |

Energies

Energy Value Units
SCF Done: -1150.46581720 Eh
Zero-point correction 0.357720 Eh
Thermal correction to Energy 0.377300 Eh
Thermal correction to Enthalpy 0.378245 Eh
Thermal correction to Gibbs Free Energy 0.305661 Eh
Sum of electronic and zero-point Energies -1150.108097 Eh
Sum of electronic and thermal Energies -1150.088517 Eh
Sum of electronic and thermal Enthalpies -1150.087573 Eh
Sum of electronic and thermal Free Energies -1150.160156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8195 -0.5026 -0.5355 1.9621

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8953 -118.5872 -125.4913 -11.3105 2.3146 -0.5509

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