GENERAL INFO

Title: 000084525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54818
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -1025.77294838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3504 -0.4705 0.0017 6.3678

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7264 -106.8656 -85.8845 15.4764 0.0092 -0.0353

JOB |

Energies

Energy Value Units
SCF Done: -1025.77291372 Eh
Zero-point correction 0.161616 Eh
Thermal correction to Energy 0.174963 Eh
Thermal correction to Enthalpy 0.175907 Eh
Thermal correction to Gibbs Free Energy 0.119806 Eh
Sum of electronic and zero-point Energies -1025.611298 Eh
Sum of electronic and thermal Energies -1025.597951 Eh
Sum of electronic and thermal Enthalpies -1025.597007 Eh
Sum of electronic and thermal Free Energies -1025.653108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3671 0.0658 -0.0011 6.3674

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0009 -108.7028 -85.8845 14.6692 -0.0175 0.0434

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