GENERAL INFO

Title: 000292299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181213
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7NO3S3
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: -1782.52159481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1754 0.6580 -1.2310 4.4025

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5309 -101.7749 -113.3594 9.7820 -10.1643 2.7271

JOB |

Energies

Energy Value Units
SCF Done: -1782.52158274 Eh
Zero-point correction 0.137799 Eh
Thermal correction to Energy 0.153615 Eh
Thermal correction to Enthalpy 0.154559 Eh
Thermal correction to Gibbs Free Energy 0.093059 Eh
Sum of electronic and zero-point Energies -1782.383784 Eh
Sum of electronic and thermal Energies -1782.367968 Eh
Sum of electronic and thermal Enthalpies -1782.367024 Eh
Sum of electronic and thermal Free Energies -1782.428524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1290 0.5616 1.4205 4.4025

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8568 -101.4122 -114.1239 -9.7885 -10.1730 -2.8547

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