GENERAL INFO

Title: 000030341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20882
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 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: -1239.29291001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1775 3.2894 -2.5069 5.2154

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6109 -126.6434 -125.2291 13.6824 34.1331 -4.9743

JOB |

Energies

Energy Value Units
SCF Done: -1239.29291316 Eh
Zero-point correction 0.312721 Eh
Thermal correction to Energy 0.334844 Eh
Thermal correction to Enthalpy 0.335788 Eh
Thermal correction to Gibbs Free Energy 0.259168 Eh
Sum of electronic and zero-point Energies -1238.980192 Eh
Sum of electronic and thermal Energies -1238.958069 Eh
Sum of electronic and thermal Enthalpies -1238.957125 Eh
Sum of electronic and thermal Free Energies -1239.033746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2089 -3.1701 2.6181 5.2155

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7786 -127.6517 -125.3665 -14.9293 -33.2155 -5.2101

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