GENERAL INFO

Title: 000130498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75660
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 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: -1086.06350558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7037 -0.4455 3.1839 3.2910

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4870 -101.6925 -98.9686 -7.0383 8.9520 -0.4791

JOB |

Energies

Energy Value Units
SCF Done: -1086.06347909 Eh
Zero-point correction 0.268706 Eh
Thermal correction to Energy 0.287171 Eh
Thermal correction to Enthalpy 0.288115 Eh
Thermal correction to Gibbs Free Energy 0.220210 Eh
Sum of electronic and zero-point Energies -1085.794773 Eh
Sum of electronic and thermal Energies -1085.776308 Eh
Sum of electronic and thermal Enthalpies -1085.775364 Eh
Sum of electronic and thermal Free Energies -1085.843269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8607 2.6791 -1.7068 3.2911

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8199 -99.0341 -100.7424 10.6160 -4.6942 0.2153

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