GENERAL INFO

Title: 000178797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104350
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 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: -1073.16290284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1991 -0.3002 1.0748 1.6380

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5206 -100.7145 -112.9646 6.3490 -2.7649 -5.1533

JOB |

Energies

Energy Value Units
SCF Done: -1073.16286864 Eh
Zero-point correction 0.320938 Eh
Thermal correction to Energy 0.339370 Eh
Thermal correction to Enthalpy 0.340314 Eh
Thermal correction to Gibbs Free Energy 0.268006 Eh
Sum of electronic and zero-point Energies -1072.841931 Eh
Sum of electronic and thermal Energies -1072.823499 Eh
Sum of electronic and thermal Enthalpies -1072.822554 Eh
Sum of electronic and thermal Free Energies -1072.894863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2571 0.0427 -1.0493 1.6381

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6688 -103.8643 -113.2697 -8.6365 3.8535 -4.3620

Report data Creative Commons License
This HTML file Creative Commons License