GENERAL INFO

Title: 000049229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29905
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: -1201.46247890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3096 -0.5400 -2.8469 2.9142

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8030 -119.4143 -124.3998 5.2120 0.7311 2.9493

JOB |

Energies

Energy Value Units
SCF Done: -1201.46243923 Eh
Zero-point correction 0.311451 Eh
Thermal correction to Energy 0.332253 Eh
Thermal correction to Enthalpy 0.333197 Eh
Thermal correction to Gibbs Free Energy 0.259736 Eh
Sum of electronic and zero-point Energies -1201.150989 Eh
Sum of electronic and thermal Energies -1201.130187 Eh
Sum of electronic and thermal Enthalpies -1201.129243 Eh
Sum of electronic and thermal Free Energies -1201.202703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3109 -0.4118 2.8677 2.9138

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6687 -121.8096 -123.7313 -1.8883 3.1489 -2.0233

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