GENERAL INFO

Title: 000186339
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110495
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 N 1 O 7 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: -1326.40675526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2180 1.7180 1.4478 2.2572

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8019 -106.8574 -114.5710 17.0301 12.9403 -7.8159

JOB |

Energies

Energy Value Units
SCF Done: -1326.40676831 Eh
Zero-point correction 0.178436 Eh
Thermal correction to Energy 0.197434 Eh
Thermal correction to Enthalpy 0.198378 Eh
Thermal correction to Gibbs Free Energy 0.127202 Eh
Sum of electronic and zero-point Energies -1326.228332 Eh
Sum of electronic and thermal Energies -1326.209334 Eh
Sum of electronic and thermal Enthalpies -1326.208390 Eh
Sum of electronic and thermal Free Energies -1326.279566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0210 1.9350 1.1624 2.2574

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0749 -107.1635 -109.8615 18.1549 6.9291 -5.8687

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