GENERAL INFO

Title: 000058414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35359
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 N 2 O 1 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: -858.445550147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1149 -1.9476 -0.7283 3.7451

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8962 -72.8531 -76.5041 -1.2882 5.5963 -0.4020

JOB |

Energies

Energy Value Units
SCF Done: -858.445531112 Eh
Zero-point correction 0.227039 Eh
Thermal correction to Energy 0.241637 Eh
Thermal correction to Enthalpy 0.242581 Eh
Thermal correction to Gibbs Free Energy 0.186006 Eh
Sum of electronic and zero-point Energies -858.218493 Eh
Sum of electronic and thermal Energies -858.203894 Eh
Sum of electronic and thermal Enthalpies -858.202950 Eh
Sum of electronic and thermal Free Energies -858.259525 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7927 -2.3739 -0.7682 3.7450

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4605 -72.2700 -76.5408 -1.5054 5.5367 0.7016

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