GENERAL INFO

Title: 000168663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103069
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: -1126.08371945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9044 1.9592 1.8449 2.8390

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4631 -109.5281 -115.6637 -15.4424 -9.8394 -3.2814

JOB |

Energies

Energy Value Units
SCF Done: -1126.08369230 Eh
Zero-point correction 0.303870 Eh
Thermal correction to Energy 0.323181 Eh
Thermal correction to Enthalpy 0.324125 Eh
Thermal correction to Gibbs Free Energy 0.253642 Eh
Sum of electronic and zero-point Energies -1125.779822 Eh
Sum of electronic and thermal Energies -1125.760511 Eh
Sum of electronic and thermal Enthalpies -1125.759567 Eh
Sum of electronic and thermal Free Energies -1125.830050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8867 -1.7280 -2.0714 2.8395

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2443 -107.9317 -116.7147 13.8378 11.1855 -2.1654

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