GENERAL INFO

Title: 000297140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189217
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: -1279.47979100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4306 5.9227 0.9502 6.4722

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4186 -145.1915 -129.7193 20.2354 11.4088 -0.6320

JOB |

Energies

Energy Value Units
SCF Done: -1279.47972262 Eh
Zero-point correction 0.349719 Eh
Thermal correction to Energy 0.369603 Eh
Thermal correction to Enthalpy 0.370548 Eh
Thermal correction to Gibbs Free Energy 0.299918 Eh
Sum of electronic and zero-point Energies -1279.130004 Eh
Sum of electronic and thermal Energies -1279.110119 Eh
Sum of electronic and thermal Enthalpies -1279.109175 Eh
Sum of electronic and thermal Free Energies -1279.179804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7470 5.5208 -1.9668 6.4725

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4939 -138.8812 -133.6174 23.5464 -2.3063 5.0288

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