GENERAL INFO

Title: 000085008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54537
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 N 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1142.75092834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2031 -2.1117 -4.1415 8.5730

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.7612 -89.0664 -106.5868 -4.0328 -19.3460 -2.7854

JOB |

Energies

Energy Value Units
SCF Done: -1142.75093116 Eh
Zero-point correction 0.240957 Eh
Thermal correction to Energy 0.257575 Eh
Thermal correction to Enthalpy 0.258519 Eh
Thermal correction to Gibbs Free Energy 0.193009 Eh
Sum of electronic and zero-point Energies -1142.509974 Eh
Sum of electronic and thermal Energies -1142.493356 Eh
Sum of electronic and thermal Enthalpies -1142.492412 Eh
Sum of electronic and thermal Free Energies -1142.557922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8022 -2.3955 4.0559 10.8753

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.7547 -89.5846 -105.7527 3.5558 -17.1070 3.9305

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