GENERAL INFO

Title: 000217442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133737
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: -1073.09878547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2888 -2.2602 0.7315 3.2988

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4824 -110.1367 -111.9892 -0.4217 -11.8925 2.0264

JOB |

Energies

Energy Value Units
SCF Done: -1073.09880123 Eh
Zero-point correction 0.322303 Eh
Thermal correction to Energy 0.340118 Eh
Thermal correction to Enthalpy 0.341062 Eh
Thermal correction to Gibbs Free Energy 0.275129 Eh
Sum of electronic and zero-point Energies -1072.776498 Eh
Sum of electronic and thermal Energies -1072.758684 Eh
Sum of electronic and thermal Enthalpies -1072.757740 Eh
Sum of electronic and thermal Free Energies -1072.823672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4145 2.1601 0.6199 3.2985

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1718 -110.2898 -111.3508 -0.8187 11.7431 -1.4251

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