GENERAL INFO

Title: 000184813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112126
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 N 1 O 2 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: -950.843698794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9030 -0.1495 -2.3458 4.5561

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8742 -91.7038 -77.8682 6.4441 -0.8670 1.4892

JOB |

Energies

Energy Value Units
SCF Done: -950.843694177 Eh
Zero-point correction 0.162683 Eh
Thermal correction to Energy 0.175330 Eh
Thermal correction to Enthalpy 0.176275 Eh
Thermal correction to Gibbs Free Energy 0.120774 Eh
Sum of electronic and zero-point Energies -950.681011 Eh
Sum of electronic and thermal Energies -950.668364 Eh
Sum of electronic and thermal Enthalpies -950.667420 Eh
Sum of electronic and thermal Free Energies -950.722920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0548 -1.2975 -1.6222 4.5559

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4312 -92.4426 -79.4295 5.7800 -3.2989 5.0523

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