GENERAL INFO

Title: 000250566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155986
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18N2O2S
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: -1277.12294443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8869 -2.4843 2.6028 4.6131

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3507 -128.8558 -140.1787 -9.9603 4.1819 9.7938

JOB |

Energies

Energy Value Units
SCF Done: -1277.12298433 Eh
Zero-point correction 0.307113 Eh
Thermal correction to Energy 0.327377 Eh
Thermal correction to Enthalpy 0.328321 Eh
Thermal correction to Gibbs Free Energy 0.255764 Eh
Sum of electronic and zero-point Energies -1276.815871 Eh
Sum of electronic and thermal Energies -1276.795607 Eh
Sum of electronic and thermal Enthalpies -1276.794663 Eh
Sum of electronic and thermal Free Energies -1276.867220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0215 2.3445 -2.5794 4.6130

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7112 -127.3359 -140.0676 11.6523 -4.9311 9.3045

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