GENERAL INFO

Title: 000193414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116025
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -985.605047235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7822 -3.6946 -0.9553 5.3729

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7590 -67.7834 -83.0577 7.0337 -7.7690 -2.2589

JOB |

Energies

Energy Value Units
SCF Done: -985.605035389 Eh
Zero-point correction 0.129183 Eh
Thermal correction to Energy 0.141407 Eh
Thermal correction to Enthalpy 0.142351 Eh
Thermal correction to Gibbs Free Energy 0.091195 Eh
Sum of electronic and zero-point Energies -985.475852 Eh
Sum of electronic and thermal Energies -985.463628 Eh
Sum of electronic and thermal Enthalpies -985.462684 Eh
Sum of electronic and thermal Free Energies -985.513840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9390 3.4058 1.3242 5.3730

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7649 -68.4032 -83.8622 -8.7248 6.9946 -0.7403

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