GENERAL INFO

Title: 000096237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64492
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 N 2 O 4 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: -1592.10948088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0029 -0.0024 6.2358 6.2358

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0083 -110.2512 -119.5059 5.4338 0.0013 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -1592.10947755 Eh
Zero-point correction 0.189918 Eh
Thermal correction to Energy 0.208274 Eh
Thermal correction to Enthalpy 0.209218 Eh
Thermal correction to Gibbs Free Energy 0.143754 Eh
Sum of electronic and zero-point Energies -1591.919559 Eh
Sum of electronic and thermal Energies -1591.901204 Eh
Sum of electronic and thermal Enthalpies -1591.900259 Eh
Sum of electronic and thermal Free Energies -1591.965723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0028 0.0025 6.2357 6.2357

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8261 -110.4332 -120.3135 5.9540 -0.0017 -0.0008

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