GENERAL INFO

Title: 000022787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16479
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: -950.848887557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0618 -2.2119 1.0404 2.4451

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2718 -86.2923 -88.1606 -1.7255 -1.0663 2.5878

JOB |

Energies

Energy Value Units
SCF Done: -950.848870251 Eh
Zero-point correction 0.160813 Eh
Thermal correction to Energy 0.173388 Eh
Thermal correction to Enthalpy 0.174332 Eh
Thermal correction to Gibbs Free Energy 0.119189 Eh
Sum of electronic and zero-point Energies -950.688058 Eh
Sum of electronic and thermal Energies -950.675482 Eh
Sum of electronic and thermal Enthalpies -950.674538 Eh
Sum of electronic and thermal Free Energies -950.729682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2159 -2.4246 -0.2303 2.4451

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3508 -88.4126 -86.3435 -1.6647 -0.9402 -2.2852

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