GENERAL INFO

Title: 000281950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191660
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H22N2O2S
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: -1279.46833480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7982 5.5606 -0.0323 5.8442

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8517 -143.3213 -129.2052 17.4269 -8.6162 -3.2271

JOB |

Energies

Energy Value Units
SCF Done: -1279.46834307 Eh
Zero-point correction 0.349535 Eh
Thermal correction to Energy 0.371373 Eh
Thermal correction to Enthalpy 0.372317 Eh
Thermal correction to Gibbs Free Energy 0.296332 Eh
Sum of electronic and zero-point Energies -1279.118808 Eh
Sum of electronic and thermal Energies -1279.096970 Eh
Sum of electronic and thermal Enthalpies -1279.096026 Eh
Sum of electronic and thermal Free Energies -1279.172011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3815 -5.1690 -2.3505 5.8440

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5785 -142.1042 -135.1151 -15.8146 -2.0363 -6.7444

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