GENERAL INFO

Title: 000128586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65998
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -911.829855875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1879 -4.3935 1.0028 4.5104

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6018 -75.8964 -67.9132 6.6919 5.9905 4.5431

JOB |

Energies

Energy Value Units
SCF Done: -911.829826912 Eh
Zero-point correction 0.148581 Eh
Thermal correction to Energy 0.159933 Eh
Thermal correction to Enthalpy 0.160877 Eh
Thermal correction to Gibbs Free Energy 0.109842 Eh
Sum of electronic and zero-point Energies -911.681246 Eh
Sum of electronic and thermal Energies -911.669894 Eh
Sum of electronic and thermal Enthalpies -911.668950 Eh
Sum of electronic and thermal Free Energies -911.719985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0527 -1.1806 -4.3526 4.5102

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3908 -63.9109 -78.4607 -6.2168 -2.0050 0.2940

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