GENERAL INFO

Title: 000245733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152222
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: -1073.11486261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8443 -0.3711 -2.3360 2.5115

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4157 -100.3534 -115.3281 -3.5762 -3.6560 -2.1568

JOB |

Energies

Energy Value Units
SCF Done: -1073.11474672 Eh
Zero-point correction 0.320323 Eh
Thermal correction to Energy 0.336610 Eh
Thermal correction to Enthalpy 0.337554 Eh
Thermal correction to Gibbs Free Energy 0.276625 Eh
Sum of electronic and zero-point Energies -1072.794423 Eh
Sum of electronic and thermal Energies -1072.778137 Eh
Sum of electronic and thermal Enthalpies -1072.777192 Eh
Sum of electronic and thermal Free Energies -1072.838122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8199 -0.0141 2.3735 2.5111

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2494 -99.8830 -115.6276 2.6538 3.7321 0.2544

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