GENERAL INFO

Title: 000141856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73045
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: -950.792765527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5855 0.0180 -0.6270 4.6282

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3271 -75.9765 -85.6679 -2.6777 4.7658 1.9600

JOB |

Energies

Energy Value Units
SCF Done: -950.792729670 Eh
Zero-point correction 0.161463 Eh
Thermal correction to Energy 0.174866 Eh
Thermal correction to Enthalpy 0.175811 Eh
Thermal correction to Gibbs Free Energy 0.119808 Eh
Sum of electronic and zero-point Energies -950.631266 Eh
Sum of electronic and thermal Energies -950.617863 Eh
Sum of electronic and thermal Enthalpies -950.616919 Eh
Sum of electronic and thermal Free Energies -950.672922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6171 -0.2828 -0.1604 4.6286

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8710 -77.2411 -83.9086 -4.1183 -2.9556 -3.2851

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