GENERAL INFO

Title: 000247690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149795
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H15NO3S2
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: -1389.52499989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5088 -0.3715 0.7488 2.6444

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5678 -95.0010 -99.3820 3.3599 3.2691 2.4904

JOB |

Energies

Energy Value Units
SCF Done: -1389.52498581 Eh
Zero-point correction 0.228244 Eh
Thermal correction to Energy 0.246037 Eh
Thermal correction to Enthalpy 0.246982 Eh
Thermal correction to Gibbs Free Energy 0.178577 Eh
Sum of electronic and zero-point Energies -1389.296741 Eh
Sum of electronic and thermal Energies -1389.278948 Eh
Sum of electronic and thermal Enthalpies -1389.278004 Eh
Sum of electronic and thermal Free Energies -1389.346409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3847 -0.7741 0.8415 2.6447

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6368 -95.6517 -98.5019 2.5734 2.9325 3.2713

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