GENERAL INFO

Title: 000189037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117332
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 7 N 1 O 5 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: -1742.56000019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2581 -1.5764 3.3354 5.6340

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7296 -92.3553 -96.5877 -1.0427 4.2077 4.8409

JOB |

Energies

Energy Value Units
SCF Done: -1742.55998956 Eh
Zero-point correction 0.116434 Eh
Thermal correction to Energy 0.132563 Eh
Thermal correction to Enthalpy 0.133507 Eh
Thermal correction to Gibbs Free Energy 0.070617 Eh
Sum of electronic and zero-point Energies -1742.443556 Eh
Sum of electronic and thermal Energies -1742.427427 Eh
Sum of electronic and thermal Enthalpies -1742.426483 Eh
Sum of electronic and thermal Free Energies -1742.489373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7071 -0.7366 3.0075 5.6342

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6561 -88.8193 -97.0878 2.1745 4.2966 1.8276

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