GENERAL INFO

Title: 000179535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110036
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 N 1 S 1
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: -1037.21239846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5785 -0.9229 -0.4491 1.8829

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4221 -106.9245 -111.0508 1.1112 0.2691 -1.7147

JOB |

Energies

Energy Value Units
SCF Done: -1037.21229628 Eh
Zero-point correction 0.349029 Eh
Thermal correction to Energy 0.365253 Eh
Thermal correction to Enthalpy 0.366197 Eh
Thermal correction to Gibbs Free Energy 0.304301 Eh
Sum of electronic and zero-point Energies -1036.863268 Eh
Sum of electronic and thermal Energies -1036.847044 Eh
Sum of electronic and thermal Enthalpies -1036.846099 Eh
Sum of electronic and thermal Free Energies -1036.907996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5119 1.0987 -0.2206 1.8819

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9946 -106.8494 -111.1513 0.3284 -0.8101 1.6889

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