GENERAL INFO

Title: 000290499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182586
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11NO2S
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: -952.048441908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4252 -1.6276 0.7625 1.8470

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9781 -76.5128 -89.6760 -0.4217 -5.7987 -8.0943

JOB |

Energies

Energy Value Units
SCF Done: -952.048417648 Eh
Zero-point correction 0.185252 Eh
Thermal correction to Energy 0.198790 Eh
Thermal correction to Enthalpy 0.199734 Eh
Thermal correction to Gibbs Free Energy 0.141593 Eh
Sum of electronic and zero-point Energies -951.863165 Eh
Sum of electronic and thermal Energies -951.849628 Eh
Sum of electronic and thermal Enthalpies -951.848684 Eh
Sum of electronic and thermal Free Energies -951.906824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6102 1.7372 -0.1405 1.8466

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5947 -72.2939 -93.5436 2.8999 5.0707 -0.8254

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