GENERAL INFO

Title: 000049233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29870
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: -1162.21932816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3626 2.3170 -0.6180 2.7580

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3029 -114.5318 -116.0894 4.8004 -5.1205 -4.8476

JOB |

Energies

Energy Value Units
SCF Done: -1162.21936202 Eh
Zero-point correction 0.282809 Eh
Thermal correction to Energy 0.302039 Eh
Thermal correction to Enthalpy 0.302983 Eh
Thermal correction to Gibbs Free Energy 0.235000 Eh
Sum of electronic and zero-point Energies -1161.936553 Eh
Sum of electronic and thermal Energies -1161.917323 Eh
Sum of electronic and thermal Enthalpies -1161.916379 Eh
Sum of electronic and thermal Free Energies -1161.984362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2643 2.2369 -1.0013 2.7577

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4844 -110.9742 -120.0905 -7.2927 -1.0590 0.2514

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