GENERAL INFO

Title: 000292153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181317
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9NO4S
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: -1062.98746792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1758 1.4745 -0.0002 2.6284

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2271 -96.8406 -87.0062 22.1953 -0.0024 0.0022

JOB |

Energies

Energy Value Units
SCF Done: -1062.98743563 Eh
Zero-point correction 0.162749 Eh
Thermal correction to Energy 0.177422 Eh
Thermal correction to Enthalpy 0.178366 Eh
Thermal correction to Gibbs Free Energy 0.119210 Eh
Sum of electronic and zero-point Energies -1062.824687 Eh
Sum of electronic and thermal Energies -1062.810014 Eh
Sum of electronic and thermal Enthalpies -1062.809069 Eh
Sum of electronic and thermal Free Energies -1062.868225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0728 -1.6164 -0.0001 2.6285

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4380 -100.1431 -87.0056 -21.3968 -0.0008 0.0001

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