GENERAL INFO

Title: 000279286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175501
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H23NS
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: -999.170807585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6130 -0.6528 0.1775 2.6991

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7509 -102.1291 -106.6071 -5.9721 -3.5093 -0.3121

JOB |

Energies

Energy Value Units
SCF Done: -999.170797244 Eh
Zero-point correction 0.346319 Eh
Thermal correction to Energy 0.360571 Eh
Thermal correction to Enthalpy 0.361516 Eh
Thermal correction to Gibbs Free Energy 0.304893 Eh
Sum of electronic and zero-point Energies -998.824479 Eh
Sum of electronic and thermal Energies -998.810226 Eh
Sum of electronic and thermal Enthalpies -998.809282 Eh
Sum of electronic and thermal Free Energies -998.865904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6279 0.5797 -0.2108 2.6993

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7916 -101.7668 -106.5449 5.2290 3.2951 -0.2323

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