GENERAL INFO

Title: 000094627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61645
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 N 2 O 1 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: -1333.70005343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3595 3.7748 -0.6982 4.5059

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1410 -116.1626 -98.7200 4.5491 3.3607 3.9395

JOB |

Energies

Energy Value Units
SCF Done: -1333.70002922 Eh
Zero-point correction 0.265428 Eh
Thermal correction to Energy 0.281976 Eh
Thermal correction to Enthalpy 0.282920 Eh
Thermal correction to Gibbs Free Energy 0.220299 Eh
Sum of electronic and zero-point Energies -1333.434601 Eh
Sum of electronic and thermal Energies -1333.418053 Eh
Sum of electronic and thermal Enthalpies -1333.417109 Eh
Sum of electronic and thermal Free Energies -1333.479730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4043 -3.7991 0.2943 4.5056

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4584 -115.2231 -97.7136 -4.4195 -3.2980 1.6081

Report data Creative Commons License
This HTML file Creative Commons License