GENERAL INFO

Title: 000084360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54924
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 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: -988.954645919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9609 0.2136 1.2987 7.0843

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3941 -78.8810 -90.6881 2.5662 -8.8264 1.4133

JOB |

Energies

Energy Value Units
SCF Done: -988.954656607 Eh
Zero-point correction 0.179785 Eh
Thermal correction to Energy 0.194425 Eh
Thermal correction to Enthalpy 0.195369 Eh
Thermal correction to Gibbs Free Energy 0.138364 Eh
Sum of electronic and zero-point Energies -988.774872 Eh
Sum of electronic and thermal Energies -988.760231 Eh
Sum of electronic and thermal Enthalpies -988.759287 Eh
Sum of electronic and thermal Free Energies -988.816293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9270 0.3570 1.4407 7.0842

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7594 -78.8892 -90.9327 2.2264 -8.2305 1.4220

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