GENERAL INFO

Title: 000152447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98744
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 N 1 O 3 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: -1025.88795739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2536 -0.2232 -1.0018 7.3259

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0637 -84.2350 -92.0243 5.7901 -0.0953 3.9410

JOB |

Energies

Energy Value Units
SCF Done: -1025.88796774 Eh
Zero-point correction 0.168278 Eh
Thermal correction to Energy 0.180637 Eh
Thermal correction to Enthalpy 0.181581 Eh
Thermal correction to Gibbs Free Energy 0.127628 Eh
Sum of electronic and zero-point Energies -1025.719689 Eh
Sum of electronic and thermal Energies -1025.707331 Eh
Sum of electronic and thermal Enthalpies -1025.706387 Eh
Sum of electronic and thermal Free Energies -1025.760340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2022 0.0489 -1.3381 7.3256

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0550 -85.6926 -90.2276 6.1750 0.6922 4.7363

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