GENERAL INFO

Title: 000076312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48891
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: -1023.57186433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5704 4.0207 -4.4133 5.9974

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0089 -82.4842 -81.8859 -7.5927 -14.5416 3.9216

JOB |

Energies

Energy Value Units
SCF Done: -1023.57186544 Eh
Zero-point correction 0.133876 Eh
Thermal correction to Energy 0.146730 Eh
Thermal correction to Enthalpy 0.147674 Eh
Thermal correction to Gibbs Free Energy 0.093452 Eh
Sum of electronic and zero-point Energies -1023.437989 Eh
Sum of electronic and thermal Energies -1023.425135 Eh
Sum of electronic and thermal Enthalpies -1023.424191 Eh
Sum of electronic and thermal Free Energies -1023.478413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5021 3.8815 4.5444 5.9975

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5654 -82.2268 -82.5155 9.7540 -13.3010 -3.2361

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