GENERAL INFO

Title: 000043781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28106
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 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: -1203.81257117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1500 0.8720 2.1256 3.1466

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1424 -107.6760 -125.9112 8.5167 -2.9761 -0.8628

JOB |

Energies

Energy Value Units
SCF Done: -1203.81259135 Eh
Zero-point correction 0.354475 Eh
Thermal correction to Energy 0.377146 Eh
Thermal correction to Enthalpy 0.378090 Eh
Thermal correction to Gibbs Free Energy 0.301029 Eh
Sum of electronic and zero-point Energies -1203.458117 Eh
Sum of electronic and thermal Energies -1203.435445 Eh
Sum of electronic and thermal Enthalpies -1203.434501 Eh
Sum of electronic and thermal Free Energies -1203.511562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3585 1.0346 -1.8081 3.1468

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9505 -108.0726 -124.5200 -7.9491 -5.1190 3.1721

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