GENERAL INFO

Title: 000258873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160697
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: -1277.10029429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2671 4.0653 2.2966 5.1905

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4930 -139.4940 -124.5548 -11.4720 -12.1248 -7.5207

JOB |

Energies

Energy Value Units
SCF Done: -1277.10025178 Eh
Zero-point correction 0.308815 Eh
Thermal correction to Energy 0.328078 Eh
Thermal correction to Enthalpy 0.329022 Eh
Thermal correction to Gibbs Free Energy 0.258664 Eh
Sum of electronic and zero-point Energies -1276.791437 Eh
Sum of electronic and thermal Energies -1276.772174 Eh
Sum of electronic and thermal Enthalpies -1276.771230 Eh
Sum of electronic and thermal Free Energies -1276.841588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6746 -1.5676 -4.1622 5.1899

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0682 -122.9420 -143.2604 -9.6259 -10.4920 -5.6867

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