GENERAL INFO

Title: 000038235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25036
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 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: -1010.85761856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9654 4.1116 1.2585 4.7278

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3392 -94.3954 -92.8660 7.5006 -0.8235 0.9829

JOB |

Energies

Energy Value Units
SCF Done: -1010.85765408 Eh
Zero-point correction 0.263495 Eh
Thermal correction to Energy 0.282027 Eh
Thermal correction to Enthalpy 0.282971 Eh
Thermal correction to Gibbs Free Energy 0.214787 Eh
Sum of electronic and zero-point Energies -1010.594159 Eh
Sum of electronic and thermal Energies -1010.575627 Eh
Sum of electronic and thermal Enthalpies -1010.574683 Eh
Sum of electronic and thermal Free Energies -1010.642867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2731 3.8851 1.4469 4.7280

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6556 -94.7207 -92.9123 9.4801 -0.5548 0.3503

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