GENERAL INFO

Title: 000011743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6975
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 N 1 O 2 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: -953.043753266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3121 0.5696 -5.3416 7.5549

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7748 -82.7880 -90.5169 1.0825 -12.2772 1.0060

JOB |

Energies

Energy Value Units
SCF Done: -953.043740121 Eh
Zero-point correction 0.202829 Eh
Thermal correction to Energy 0.216854 Eh
Thermal correction to Enthalpy 0.217799 Eh
Thermal correction to Gibbs Free Energy 0.161713 Eh
Sum of electronic and zero-point Energies -952.840911 Eh
Sum of electronic and thermal Energies -952.826886 Eh
Sum of electronic and thermal Enthalpies -952.825942 Eh
Sum of electronic and thermal Free Energies -952.882027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2738 -0.0953 5.4087 7.5549

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3478 -82.6734 -90.8740 0.1615 -11.1551 0.0897

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