GENERAL INFO

Title: 000085255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54426
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 20 N 2 O 4 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: -1162.17083513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7088 2.2697 0.8145 2.5135

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7129 -104.5041 -112.0101 6.9895 19.8705 2.4089

JOB |

Energies

Energy Value Units
SCF Done: -1162.17076881 Eh
Zero-point correction 0.296529 Eh
Thermal correction to Energy 0.316051 Eh
Thermal correction to Enthalpy 0.316995 Eh
Thermal correction to Gibbs Free Energy 0.244118 Eh
Sum of electronic and zero-point Energies -1161.874240 Eh
Sum of electronic and thermal Energies -1161.854718 Eh
Sum of electronic and thermal Enthalpies -1161.853773 Eh
Sum of electronic and thermal Free Energies -1161.926650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6658 2.3256 -0.6827 2.5135

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7682 -104.8220 -111.2072 -7.8667 18.7768 -1.8644

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