GENERAL INFO

Title: 000047495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31331
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 21 N 1 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: -995.904705490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2996 -3.6615 -1.5507 3.9876

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9958 -102.1091 -99.7514 -5.3581 -2.6684 -0.9488

JOB |

Energies

Energy Value Units
SCF Done: -995.904581613 Eh
Zero-point correction 0.301354 Eh
Thermal correction to Energy 0.317575 Eh
Thermal correction to Enthalpy 0.318520 Eh
Thermal correction to Gibbs Free Energy 0.255449 Eh
Sum of electronic and zero-point Energies -995.603228 Eh
Sum of electronic and thermal Energies -995.587006 Eh
Sum of electronic and thermal Enthalpies -995.586062 Eh
Sum of electronic and thermal Free Energies -995.649132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3214 3.8855 -0.8361 3.9875

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0035 -102.6492 -99.2063 -5.4649 1.6775 -0.1542

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