GENERAL INFO

Title: 000162260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100294
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 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: -952.043905820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1135 -1.3671 0.8245 1.6005

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6733 -75.0996 -86.6180 18.1144 9.9215 0.5272

JOB |

Energies

Energy Value Units
SCF Done: -952.043917985 Eh
Zero-point correction 0.184018 Eh
Thermal correction to Energy 0.197938 Eh
Thermal correction to Enthalpy 0.198882 Eh
Thermal correction to Gibbs Free Energy 0.142542 Eh
Sum of electronic and zero-point Energies -951.859900 Eh
Sum of electronic and thermal Energies -951.845980 Eh
Sum of electronic and thermal Enthalpies -951.845036 Eh
Sum of electronic and thermal Free Energies -951.901376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2904 -1.1747 1.0476 1.6005

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9000 -72.1776 -87.2112 18.9252 6.2018 -1.6182

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