GENERAL INFO

Title: 000091587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58990
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -1063.81426015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8658 7.4101 0.0119 7.6414

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0277 -105.9711 -102.0856 -12.4922 0.0607 -1.2024

JOB |

Energies

Energy Value Units
SCF Done: -1063.81424897 Eh
Zero-point correction 0.169213 Eh
Thermal correction to Energy 0.183602 Eh
Thermal correction to Enthalpy 0.184546 Eh
Thermal correction to Gibbs Free Energy 0.126567 Eh
Sum of electronic and zero-point Energies -1063.645036 Eh
Sum of electronic and thermal Energies -1063.630647 Eh
Sum of electronic and thermal Enthalpies -1063.629703 Eh
Sum of electronic and thermal Free Energies -1063.687682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9197 7.0610 -0.0882 7.6414

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7286 -98.4181 -102.0589 -15.4447 -0.1635 -1.0876

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