GENERAL INFO

Title: 000214236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128087
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H21NOS
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: -1073.04531939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0139 2.5847 3.2064 4.1185

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6976 -115.9844 -112.2764 -9.0165 -3.4690 -9.5519

JOB |

Energies

Energy Value Units
SCF Done: -1073.04522360 Eh
Zero-point correction 0.320678 Eh
Thermal correction to Energy 0.338004 Eh
Thermal correction to Enthalpy 0.338948 Eh
Thermal correction to Gibbs Free Energy 0.272144 Eh
Sum of electronic and zero-point Energies -1072.724546 Eh
Sum of electronic and thermal Energies -1072.707220 Eh
Sum of electronic and thermal Enthalpies -1072.706276 Eh
Sum of electronic and thermal Free Energies -1072.773080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 -3.2562 -2.5216 4.1184

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7025 -119.4930 -107.9017 9.7778 1.3625 -7.3446

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