GENERAL INFO

Title: 000124650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90656
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -1119.28373242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6626 5.8409 -0.0333 5.8785

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4847 -93.3933 -104.2402 7.4357 16.2690 -0.0535

JOB |

Energies

Energy Value Units
SCF Done: -1119.28374237 Eh
Zero-point correction 0.189017 Eh
Thermal correction to Energy 0.203916 Eh
Thermal correction to Enthalpy 0.204860 Eh
Thermal correction to Gibbs Free Energy 0.143797 Eh
Sum of electronic and zero-point Energies -1119.094726 Eh
Sum of electronic and thermal Energies -1119.079826 Eh
Sum of electronic and thermal Enthalpies -1119.078882 Eh
Sum of electronic and thermal Free Energies -1119.139946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5196 -5.8020 -0.7907 5.8787

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0216 -93.8299 -103.5873 -6.7193 -17.0751 0.3569

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