GENERAL INFO

Title: 000046431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 N 1 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: -803.185482326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7481 -1.2521 1.8443 2.3513

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2183 -67.9493 -76.7116 -3.0585 5.7277 6.0728

JOB |

Energies

Energy Value Units
SCF Done: -803.185513092 Eh
Zero-point correction 0.212851 Eh
Thermal correction to Energy 0.226053 Eh
Thermal correction to Enthalpy 0.226997 Eh
Thermal correction to Gibbs Free Energy 0.173939 Eh
Sum of electronic and zero-point Energies -802.972662 Eh
Sum of electronic and thermal Energies -802.959460 Eh
Sum of electronic and thermal Enthalpies -802.958516 Eh
Sum of electronic and thermal Free Energies -803.011574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8143 -0.1413 -1.4895 2.3516

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8919 -66.4488 -75.1580 -5.4844 5.6123 6.8791

Report data Creative Commons License
This HTML file Creative Commons License