GENERAL INFO

Title: 000197909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120666
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 16 N 2 O 12 S 4
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: -2840.29322435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0049 -0.8074 0.0029 0.8074

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.5296 -156.5706 -168.8731 0.0286 -29.3961 0.0147

JOB |

Energies

Energy Value Units
SCF Done: -2840.29323830 Eh
Zero-point correction 0.257582 Eh
Thermal correction to Energy 0.290914 Eh
Thermal correction to Enthalpy 0.291859 Eh
Thermal correction to Gibbs Free Energy 0.190042 Eh
Sum of electronic and zero-point Energies -2840.035657 Eh
Sum of electronic and thermal Energies -2840.002324 Eh
Sum of electronic and thermal Enthalpies -2840.001380 Eh
Sum of electronic and thermal Free Energies -2840.103196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0045 -0.8074 -0.0037 0.8074

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.9218 -155.8844 -167.4808 0.0190 -27.8879 0.0066

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