GENERAL INFO

Title: 000259211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160443
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H31NOS
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -1421.60663900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3390 -0.2560 1.6055 5.5810

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.2941 -160.2964 -160.5847 5.7155 -6.1327 0.6768

JOB |

Energies

Energy Value Units
SCF Done: -1421.60658019 Eh
Zero-point correction 0.488078 Eh
Thermal correction to Energy 0.512754 Eh
Thermal correction to Enthalpy 0.513698 Eh
Thermal correction to Gibbs Free Energy 0.434146 Eh
Sum of electronic and zero-point Energies -1421.118502 Eh
Sum of electronic and thermal Energies -1421.093827 Eh
Sum of electronic and thermal Enthalpies -1421.092883 Eh
Sum of electronic and thermal Free Energies -1421.172435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3123 0.4450 1.6521 5.5811

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.6188 -160.6134 -160.6883 6.8842 6.8924 -0.7946

Report data Creative Commons License
This HTML file Creative Commons License