GENERAL INFO

Title: 000188878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117467
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: -1150.46585154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3097 0.1637 1.3840 1.9125

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9383 -115.6111 -126.9850 -3.6365 -3.6062 1.4628

JOB |

Energies

Energy Value Units
SCF Done: -1150.46580588 Eh
Zero-point correction 0.356941 Eh
Thermal correction to Energy 0.376696 Eh
Thermal correction to Enthalpy 0.377640 Eh
Thermal correction to Gibbs Free Energy 0.305280 Eh
Sum of electronic and zero-point Energies -1150.108865 Eh
Sum of electronic and thermal Energies -1150.089110 Eh
Sum of electronic and thermal Enthalpies -1150.088166 Eh
Sum of electronic and thermal Free Energies -1150.160526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3302 -0.4895 1.2832 1.9119

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3482 -116.0374 -127.3859 -4.1713 2.2202 1.9690

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