GENERAL INFO

Title: 000169151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 N 1 O 5 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: -1098.68600624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6745 1.2821 2.2579 5.3472

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4622 -98.3931 -93.1589 -9.9665 5.4318 -0.5256

JOB |

Energies

Energy Value Units
SCF Done: -1098.68595107 Eh
Zero-point correction 0.137246 Eh
Thermal correction to Energy 0.151410 Eh
Thermal correction to Enthalpy 0.152354 Eh
Thermal correction to Gibbs Free Energy 0.094705 Eh
Sum of electronic and zero-point Energies -1098.548705 Eh
Sum of electronic and thermal Energies -1098.534541 Eh
Sum of electronic and thermal Enthalpies -1098.533597 Eh
Sum of electronic and thermal Free Energies -1098.591246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5042 -1.5994 -2.3976 5.3473

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7749 -95.6702 -93.4298 13.4460 -3.4858 -1.8580

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