GENERAL INFO

Title: 000167600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103369
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 N 2 O 2 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: -1126.07968128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7210 1.5305 2.5867 6.4624

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1076 -108.0380 -108.6086 1.7642 18.6031 1.8557

JOB |

Energies

Energy Value Units
SCF Done: -1126.07968850 Eh
Zero-point correction 0.303015 Eh
Thermal correction to Energy 0.323252 Eh
Thermal correction to Enthalpy 0.324196 Eh
Thermal correction to Gibbs Free Energy 0.251187 Eh
Sum of electronic and zero-point Energies -1125.776673 Eh
Sum of electronic and thermal Energies -1125.756437 Eh
Sum of electronic and thermal Enthalpies -1125.755492 Eh
Sum of electronic and thermal Free Energies -1125.828501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7389 1.2978 -2.6721 6.4622

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9375 -108.4776 -108.6449 -0.2743 18.1831 -1.8263

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