GENERAL INFO

Title: 000296559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189652
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11NO2S
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: -989.809456108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3280 4.8057 -3.0539 7.7980

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9431 -93.5401 -89.9335 -13.5583 10.2643 4.5798

JOB |

Energies

Energy Value Units
SCF Done: -989.809437917 Eh
Zero-point correction 0.185588 Eh
Thermal correction to Energy 0.200939 Eh
Thermal correction to Enthalpy 0.201883 Eh
Thermal correction to Gibbs Free Energy 0.139713 Eh
Sum of electronic and zero-point Energies -989.623850 Eh
Sum of electronic and thermal Energies -989.608499 Eh
Sum of electronic and thermal Enthalpies -989.607555 Eh
Sum of electronic and thermal Free Energies -989.669725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5358 2.0298 5.1030 7.7978

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4425 -87.0860 -94.2480 -5.5204 -13.3527 -1.8333

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