GENERAL INFO

Title: 000070927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46690
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 17 N 1 O 3 S 2
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: -1352.45050605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8314 1.1048 2.4336 5.5214

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5197 -96.7410 -89.6045 3.2736 2.1025 -8.0496

JOB |

Energies

Energy Value Units
SCF Done: -1352.45044096 Eh
Zero-point correction 0.240394 Eh
Thermal correction to Energy 0.258359 Eh
Thermal correction to Enthalpy 0.259303 Eh
Thermal correction to Gibbs Free Energy 0.191529 Eh
Sum of electronic and zero-point Energies -1352.210047 Eh
Sum of electronic and thermal Energies -1352.192082 Eh
Sum of electronic and thermal Enthalpies -1352.191138 Eh
Sum of electronic and thermal Free Energies -1352.258912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8287 2.1790 1.5553 5.5212

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1440 -86.8165 -99.3056 -0.2108 -3.6452 -6.4396

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