GENERAL INFO

Title: 000084930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54577
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 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: -989.308397855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.6078 0.1151 3.5861 11.1982

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.8177 -74.3702 -82.8705 -2.9611 -13.8269 -2.1799

JOB |

Energies

Energy Value Units
SCF Done: -989.308377542 Eh
Zero-point correction 0.194748 Eh
Thermal correction to Energy 0.207852 Eh
Thermal correction to Enthalpy 0.208796 Eh
Thermal correction to Gibbs Free Energy 0.152871 Eh
Sum of electronic and zero-point Energies -989.113629 Eh
Sum of electronic and thermal Energies -989.100526 Eh
Sum of electronic and thermal Enthalpies -989.099582 Eh
Sum of electronic and thermal Free Energies -989.155507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.6777 -0.8867 3.5410 13.1927

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.6247 -73.9234 -83.3813 -0.7335 -12.4639 0.6949

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