GENERAL INFO

Title: 000071721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46253
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 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: -1009.64904354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3244 -0.0632 1.0998 3.5022

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8516 -90.0704 -92.5670 9.4627 3.4476 4.2153

JOB |

Energies

Energy Value Units
SCF Done: -1009.64903691 Eh
Zero-point correction 0.244004 Eh
Thermal correction to Energy 0.260196 Eh
Thermal correction to Enthalpy 0.261140 Eh
Thermal correction to Gibbs Free Energy 0.197907 Eh
Sum of electronic and zero-point Energies -1009.405033 Eh
Sum of electronic and thermal Energies -1009.388841 Eh
Sum of electronic and thermal Enthalpies -1009.387896 Eh
Sum of electronic and thermal Free Energies -1009.451130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2865 0.0091 1.2102 3.5022

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4199 -89.4852 -93.4207 9.4732 2.8342 4.1853

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