GENERAL INFO

Title: 000241557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146407
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18N2OS
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: -1126.05301000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3224 -0.8113 -1.1667 4.5500

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6320 -126.8334 -109.1273 7.7626 2.8537 -6.2836

JOB |

Energies

Energy Value Units
SCF Done: -1126.05301613 Eh
Zero-point correction 0.294055 Eh
Thermal correction to Energy 0.311962 Eh
Thermal correction to Enthalpy 0.312906 Eh
Thermal correction to Gibbs Free Energy 0.247117 Eh
Sum of electronic and zero-point Energies -1125.758962 Eh
Sum of electronic and thermal Energies -1125.741054 Eh
Sum of electronic and thermal Enthalpies -1125.740110 Eh
Sum of electronic and thermal Free Energies -1125.805899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3257 0.7113 1.2194 4.5502

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1453 -125.3508 -110.3045 -7.8644 -3.5453 -7.6332

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