GENERAL INFO

Title: 000234476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138156
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19NS
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: -996.804851215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0830 -0.0095 0.3803 0.3894

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2815 -105.6438 -102.9374 6.1573 -0.2941 -0.7170

JOB |

Energies

Energy Value Units
SCF Done: -996.804891449 Eh
Zero-point correction 0.294532 Eh
Thermal correction to Energy 0.311383 Eh
Thermal correction to Enthalpy 0.312327 Eh
Thermal correction to Gibbs Free Energy 0.248077 Eh
Sum of electronic and zero-point Energies -996.510360 Eh
Sum of electronic and thermal Energies -996.493509 Eh
Sum of electronic and thermal Enthalpies -996.492564 Eh
Sum of electronic and thermal Free Energies -996.556815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0760 0.0245 0.3811 0.3894

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0461 -104.8627 -103.0744 6.8048 0.1610 0.8812

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