GENERAL INFO

Title: 000088978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 1 O 7 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: -1765.85426751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.7893 3.7565 4.1105 13.9490

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4440 -124.3252 -141.5050 15.1780 6.1308 9.8645

JOB |

Energies

Energy Value Units
SCF Done: -1765.85429259 Eh
Zero-point correction 0.249933 Eh
Thermal correction to Energy 0.272700 Eh
Thermal correction to Enthalpy 0.273644 Eh
Thermal correction to Gibbs Free Energy 0.197181 Eh
Sum of electronic and zero-point Energies -1765.604359 Eh
Sum of electronic and thermal Energies -1765.581593 Eh
Sum of electronic and thermal Enthalpies -1765.580649 Eh
Sum of electronic and thermal Free Energies -1765.657112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.0509 -2.7967 4.0548 13.9495

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2930 -119.8689 -142.2221 11.9642 -2.0504 -9.3174

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