GENERAL INFO

Title: 000170086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102576
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: -1439.82827189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5543 -0.9984 -2.4152 3.6544

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6122 -96.2768 -106.2620 -15.2604 -6.6918 6.0294

JOB |

Energies

Energy Value Units
SCF Done: -1439.82823151 Eh
Zero-point correction 0.154929 Eh
Thermal correction to Energy 0.169272 Eh
Thermal correction to Enthalpy 0.170217 Eh
Thermal correction to Gibbs Free Energy 0.112895 Eh
Sum of electronic and zero-point Energies -1439.673302 Eh
Sum of electronic and thermal Energies -1439.658959 Eh
Sum of electronic and thermal Enthalpies -1439.658015 Eh
Sum of electronic and thermal Free Energies -1439.715336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5824 1.2896 2.2412 3.6544

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1023 -92.1046 -108.0742 13.7055 2.3794 3.4846

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