GENERAL INFO

Title: 000218160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129661
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H12N2O4S2
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: -1403.18282077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8932 3.2616 -2.8785 4.4409

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2122 -99.1203 -88.8629 -13.2576 1.2296 -0.9441

JOB |

Energies

Energy Value Units
SCF Done: -1403.18283832 Eh
Zero-point correction 0.183192 Eh
Thermal correction to Energy 0.200419 Eh
Thermal correction to Enthalpy 0.201364 Eh
Thermal correction to Gibbs Free Energy 0.135921 Eh
Sum of electronic and zero-point Energies -1402.999646 Eh
Sum of electronic and thermal Energies -1402.982419 Eh
Sum of electronic and thermal Enthalpies -1402.981475 Eh
Sum of electronic and thermal Free Energies -1403.046917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5908 3.6446 2.4676 4.4409

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9654 -96.2752 -89.1577 14.1452 0.1472 2.3539

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