GENERAL INFO

Title: 000049239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29875
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 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: -1122.96731589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3000 0.4372 2.1302 2.1952

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4070 -110.9855 -109.7464 -0.9786 -2.2869 3.4648

JOB |

Energies

Energy Value Units
SCF Done: -1122.96729390 Eh
Zero-point correction 0.256106 Eh
Thermal correction to Energy 0.273907 Eh
Thermal correction to Enthalpy 0.274851 Eh
Thermal correction to Gibbs Free Energy 0.207045 Eh
Sum of electronic and zero-point Energies -1122.711188 Eh
Sum of electronic and thermal Energies -1122.693387 Eh
Sum of electronic and thermal Enthalpies -1122.692442 Eh
Sum of electronic and thermal Free Energies -1122.760249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2395 -1.0798 1.8963 2.1953

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6552 -109.5891 -110.9977 -0.1710 3.7945 -2.6394

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