GENERAL INFO

Title: 000004291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1407
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 N 1 O 4 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: -1221.07934420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7980 3.5344 7.3364 9.4517

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8585 -116.4918 -124.4821 15.9557 5.9550 0.5204

JOB |

Energies

Energy Value Units
SCF Done: -1221.07934109 Eh
Zero-point correction 0.295720 Eh
Thermal correction to Energy 0.315457 Eh
Thermal correction to Enthalpy 0.316402 Eh
Thermal correction to Gibbs Free Energy 0.246520 Eh
Sum of electronic and zero-point Energies -1220.783621 Eh
Sum of electronic and thermal Energies -1220.763884 Eh
Sum of electronic and thermal Enthalpies -1220.762940 Eh
Sum of electronic and thermal Free Energies -1220.832821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7595 3.1029 -7.5536 9.4518

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3900 -116.7854 -124.4069 -15.2002 5.7402 -0.7706

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