GENERAL INFO

Title: 000268638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164280
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19NOS
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: -1148.04080107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2174 1.7911 -0.1534 1.8107

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1553 -119.3858 -124.0671 -0.3133 1.8908 -0.2052

JOB |

Energies

Energy Value Units
SCF Done: -1148.04081448 Eh
Zero-point correction 0.312865 Eh
Thermal correction to Energy 0.330297 Eh
Thermal correction to Enthalpy 0.331242 Eh
Thermal correction to Gibbs Free Energy 0.265078 Eh
Sum of electronic and zero-point Energies -1147.727949 Eh
Sum of electronic and thermal Energies -1147.710517 Eh
Sum of electronic and thermal Enthalpies -1147.709573 Eh
Sum of electronic and thermal Free Energies -1147.775736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1728 1.7733 0.3230 1.8108

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1253 -119.9436 -124.0412 0.5422 1.4649 0.6704

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