GENERAL INFO

Title: 000119259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92915
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 N 2 O 3 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: -1201.22117754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6599 -0.8303 -3.7263 5.2886

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1768 -107.1631 -116.3044 -3.6775 -16.2365 0.5714

JOB |

Energies

Energy Value Units
SCF Done: -1201.22121311 Eh
Zero-point correction 0.306761 Eh
Thermal correction to Energy 0.328101 Eh
Thermal correction to Enthalpy 0.329046 Eh
Thermal correction to Gibbs Free Energy 0.254006 Eh
Sum of electronic and zero-point Energies -1200.914452 Eh
Sum of electronic and thermal Energies -1200.893112 Eh
Sum of electronic and thermal Enthalpies -1200.892168 Eh
Sum of electronic and thermal Free Energies -1200.967208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6933 1.5140 3.4692 5.2885

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2063 -107.0206 -116.4506 5.1332 14.3388 -1.1258

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