GENERAL INFO

Title: 000126385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108470
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 N 1 O 4 S 1
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: -909.483055936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3493 1.0458 -1.4917 7.5717

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7378 -69.9411 -70.9524 5.3485 -0.9912 -0.2228

JOB |

Energies

Energy Value Units
SCF Done: -909.483061082 Eh
Zero-point correction 0.115927 Eh
Thermal correction to Energy 0.125683 Eh
Thermal correction to Enthalpy 0.126628 Eh
Thermal correction to Gibbs Free Energy 0.079505 Eh
Sum of electronic and zero-point Energies -909.367134 Eh
Sum of electronic and thermal Energies -909.357378 Eh
Sum of electronic and thermal Enthalpies -909.356433 Eh
Sum of electronic and thermal Free Energies -909.403556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2781 -2.0711 -0.2664 7.5717

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3173 -70.2634 -70.3852 4.4845 0.5246 0.0898

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