GENERAL INFO

Title: 000264750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H21NO8S3
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: -2280.63661304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3877 3.0733 3.7355 5.3945

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0218 -153.7368 -164.6709 -9.7131 -15.1101 8.1650

JOB |

Energies

Energy Value Units
SCF Done: -2280.63656324 Eh
Zero-point correction 0.328215 Eh
Thermal correction to Energy 0.357240 Eh
Thermal correction to Enthalpy 0.358185 Eh
Thermal correction to Gibbs Free Energy 0.265109 Eh
Sum of electronic and zero-point Energies -2280.308348 Eh
Sum of electronic and thermal Energies -2280.279323 Eh
Sum of electronic and thermal Enthalpies -2280.278379 Eh
Sum of electronic and thermal Free Energies -2280.371454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6365 -2.3170 3.2418 5.3946

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3513 -161.1819 -165.8957 -8.5115 15.1337 -0.1473

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