GENERAL INFO

Title: 000224700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130792
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: -1188.25897328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5188 -2.4592 0.4214 2.5484

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9622 -120.7452 -127.7547 2.8678 -1.1778 4.0886

JOB |

Energies

Energy Value Units
SCF Done: -1188.25885419 Eh
Zero-point correction 0.347762 Eh
Thermal correction to Energy 0.367134 Eh
Thermal correction to Enthalpy 0.368079 Eh
Thermal correction to Gibbs Free Energy 0.295026 Eh
Sum of electronic and zero-point Energies -1187.911092 Eh
Sum of electronic and thermal Energies -1187.891720 Eh
Sum of electronic and thermal Enthalpies -1187.890776 Eh
Sum of electronic and thermal Free Energies -1187.963828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6047 2.4764 -0.0101 2.5491

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6467 -123.5504 -126.0534 3.5233 0.3578 -5.2291

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