GENERAL INFO

Title: 000046647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30966
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 N 2 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: -1081.29602202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8072 0.9027 -0.0029 1.2110

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5324 -93.7649 -95.9485 6.8094 9.4104 6.3562

JOB |

Energies

Energy Value Units
SCF Done: -1081.29605366 Eh
Zero-point correction 0.182241 Eh
Thermal correction to Energy 0.196855 Eh
Thermal correction to Enthalpy 0.197800 Eh
Thermal correction to Gibbs Free Energy 0.138638 Eh
Sum of electronic and zero-point Energies -1081.113813 Eh
Sum of electronic and thermal Energies -1081.099198 Eh
Sum of electronic and thermal Enthalpies -1081.098254 Eh
Sum of electronic and thermal Free Energies -1081.157416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8152 0.7876 -0.4248 1.2106

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3356 -88.8126 -99.8871 11.0498 6.6878 3.8873

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