GENERAL INFO

Title: 000243565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147633
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18N2O8S2
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: -1897.48927830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5134 -1.0262 -3.2887 3.4831

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.0847 -142.9923 -152.4312 36.0400 -11.8144 -6.9463

JOB |

Energies

Energy Value Units
SCF Done: -1897.48920900 Eh
Zero-point correction 0.295187 Eh
Thermal correction to Energy 0.320578 Eh
Thermal correction to Enthalpy 0.321522 Eh
Thermal correction to Gibbs Free Energy 0.236742 Eh
Sum of electronic and zero-point Energies -1897.194022 Eh
Sum of electronic and thermal Energies -1897.168631 Eh
Sum of electronic and thermal Enthalpies -1897.167687 Eh
Sum of electronic and thermal Free Energies -1897.252467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5293 0.5594 -3.3970 3.4832

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.5088 -138.8451 -152.7137 35.4476 5.6745 5.6470

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