GENERAL INFO

Title: 000003295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2042
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 N 2 O 3 S 2
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: -1479.04880694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7004 0.7406 2.6954 6.3488

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3705 -106.8805 -109.9106 11.1597 -18.9902 -1.6432

JOB |

Energies

Energy Value Units
SCF Done: -1479.04879998 Eh
Zero-point correction 0.181286 Eh
Thermal correction to Energy 0.198015 Eh
Thermal correction to Enthalpy 0.198959 Eh
Thermal correction to Gibbs Free Energy 0.136041 Eh
Sum of electronic and zero-point Energies -1478.867514 Eh
Sum of electronic and thermal Energies -1478.850785 Eh
Sum of electronic and thermal Enthalpies -1478.849841 Eh
Sum of electronic and thermal Free Energies -1478.912759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5817 -0.5882 2.9678 6.3489

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9672 -107.0665 -111.4662 11.2165 16.9291 1.4313

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