GENERAL INFO

Title: 000161432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101676
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 9 N 1 O 6 S 3
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: -1818.79484158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0368 0.0446 0.6548 0.6573

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4136 -118.7871 -84.9280 -0.0160 -0.3257 0.3663

JOB |

Energies

Energy Value Units
SCF Done: -1818.79483511 Eh
Zero-point correction 0.139317 Eh
Thermal correction to Energy 0.157260 Eh
Thermal correction to Enthalpy 0.158204 Eh
Thermal correction to Gibbs Free Energy 0.092726 Eh
Sum of electronic and zero-point Energies -1818.655518 Eh
Sum of electronic and thermal Energies -1818.637575 Eh
Sum of electronic and thermal Enthalpies -1818.636631 Eh
Sum of electronic and thermal Free Energies -1818.702110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0086 -0.0464 -0.6556 0.6573

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6632 -118.5447 -85.2672 0.1802 0.0359 0.0347

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