GENERAL INFO

Title: 000088854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56193
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -1023.55248577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3436 0.0301 4.6418 9.5479

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0389 -83.6363 -88.0546 -0.1657 1.0165 -0.2696

JOB |

Energies

Energy Value Units
SCF Done: -1023.55248665 Eh
Zero-point correction 0.133915 Eh
Thermal correction to Energy 0.145859 Eh
Thermal correction to Enthalpy 0.146804 Eh
Thermal correction to Gibbs Free Energy 0.094279 Eh
Sum of electronic and zero-point Energies -1023.418572 Eh
Sum of electronic and thermal Energies -1023.406627 Eh
Sum of electronic and thermal Enthalpies -1023.405683 Eh
Sum of electronic and thermal Free Energies -1023.458208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3378 -0.1153 -4.6509 9.5480

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1860 -83.6451 -87.4323 0.1916 0.3264 -0.3189

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