GENERAL INFO

Title: 000257522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13NO3S2
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: -1388.29540428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0357 0.7706 -1.6244 1.7983

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5394 -100.7572 -94.3152 4.6063 2.6984 -4.2853

JOB |

Energies

Energy Value Units
SCF Done: -1388.29529901 Eh
Zero-point correction 0.208726 Eh
Thermal correction to Energy 0.224067 Eh
Thermal correction to Enthalpy 0.225011 Eh
Thermal correction to Gibbs Free Energy 0.163432 Eh
Sum of electronic and zero-point Energies -1388.086573 Eh
Sum of electronic and thermal Energies -1388.071232 Eh
Sum of electronic and thermal Enthalpies -1388.070288 Eh
Sum of electronic and thermal Free Energies -1388.131867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0617 -1.6092 -0.8013 1.7987

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8106 -94.1382 -101.1588 2.0468 -3.8808 4.8690

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