GENERAL INFO

Title: 000292700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180967
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H21NS
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: -1188.26977584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5682 -4.9348 0.7085 5.0177

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4688 -146.3817 -122.2870 -3.8703 -0.2241 0.7823

JOB |

Energies

Energy Value Units
SCF Done: -1188.26972218 Eh
Zero-point correction 0.349579 Eh
Thermal correction to Energy 0.368340 Eh
Thermal correction to Enthalpy 0.369284 Eh
Thermal correction to Gibbs Free Energy 0.300677 Eh
Sum of electronic and zero-point Energies -1187.920143 Eh
Sum of electronic and thermal Energies -1187.901382 Eh
Sum of electronic and thermal Enthalpies -1187.900438 Eh
Sum of electronic and thermal Free Energies -1187.969045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5927 4.9781 0.1954 5.0170

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5187 -145.6504 -122.3543 -3.9752 0.6962 2.0231

Report data Creative Commons License
This HTML file Creative Commons License