GENERAL INFO

Title: 000049231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29872
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: -1162.21745947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4110 1.2116 -2.1673 2.8559

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4339 -119.7809 -110.6796 2.2424 -6.0373 -2.1941

JOB |

Energies

Energy Value Units
SCF Done: -1162.21746310 Eh
Zero-point correction 0.283653 Eh
Thermal correction to Energy 0.302842 Eh
Thermal correction to Enthalpy 0.303786 Eh
Thermal correction to Gibbs Free Energy 0.234610 Eh
Sum of electronic and zero-point Energies -1161.933810 Eh
Sum of electronic and thermal Energies -1161.914621 Eh
Sum of electronic and thermal Enthalpies -1161.913677 Eh
Sum of electronic and thermal Free Energies -1161.982853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2862 1.6764 1.9211 2.8557

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6923 -112.8803 -118.1010 5.8741 3.6166 4.0697

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