GENERAL INFO

Title: 000210576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122183
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 N 2 O 1 S 1
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: -1127.18879590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6828 2.2050 1.8049 2.9302

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7851 -116.2855 -118.6541 0.6233 -1.9527 -0.3120

JOB |

Energies

Energy Value Units
SCF Done: -1127.18883556 Eh
Zero-point correction 0.313694 Eh
Thermal correction to Energy 0.333253 Eh
Thermal correction to Enthalpy 0.334198 Eh
Thermal correction to Gibbs Free Energy 0.263235 Eh
Sum of electronic and zero-point Energies -1126.875141 Eh
Sum of electronic and thermal Energies -1126.855582 Eh
Sum of electronic and thermal Enthalpies -1126.854638 Eh
Sum of electronic and thermal Free Energies -1126.925600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5750 -2.6602 -1.0852 2.9301

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6487 -115.8819 -118.1535 -1.2263 1.2261 -0.5810

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