GENERAL INFO

Title: 000048814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30091
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 N 2 O 3 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: -1162.21159471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0907 -2.9436 -0.7138 3.0303

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3150 -114.1684 -113.0932 3.7361 -5.6048 -5.5827

JOB |

Energies

Energy Value Units
SCF Done: -1162.21153144 Eh
Zero-point correction 0.283333 Eh
Thermal correction to Energy 0.302139 Eh
Thermal correction to Enthalpy 0.303084 Eh
Thermal correction to Gibbs Free Energy 0.234741 Eh
Sum of electronic and zero-point Energies -1161.928198 Eh
Sum of electronic and thermal Energies -1161.909392 Eh
Sum of electronic and thermal Enthalpies -1161.908448 Eh
Sum of electronic and thermal Free Energies -1161.976791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2155 -0.0735 3.0216 3.0302

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7754 -112.3782 -116.0034 -5.4221 4.1537 -3.8344

Report data Creative Commons License
This HTML file Creative Commons License