GENERAL INFO

Title: 000217543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133702
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H25NOS
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: -1113.55636171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2912 -0.4883 -0.8092 1.6002

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6448 -110.1270 -122.2011 -6.0831 -7.1606 1.8939

JOB |

Energies

Energy Value Units
SCF Done: -1113.55630895 Eh
Zero-point correction 0.366415 Eh
Thermal correction to Energy 0.388817 Eh
Thermal correction to Enthalpy 0.389761 Eh
Thermal correction to Gibbs Free Energy 0.310834 Eh
Sum of electronic and zero-point Energies -1113.189894 Eh
Sum of electronic and thermal Energies -1113.167492 Eh
Sum of electronic and thermal Enthalpies -1113.166548 Eh
Sum of electronic and thermal Free Energies -1113.245475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2989 -0.3994 -0.8443 1.5998

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5352 -110.7411 -121.8646 -6.3849 -8.2490 2.6161

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