GENERAL INFO

Title: 000257586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161728
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11NO3S
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: -1027.03737453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4570 -3.6364 -4.4686 7.9354

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4752 -91.8358 -91.5227 15.8478 -17.3377 -1.4130

JOB |

Energies

Energy Value Units
SCF Done: -1027.03737846 Eh
Zero-point correction 0.186451 Eh
Thermal correction to Energy 0.201457 Eh
Thermal correction to Enthalpy 0.202401 Eh
Thermal correction to Gibbs Free Energy 0.142947 Eh
Sum of electronic and zero-point Energies -1026.850928 Eh
Sum of electronic and thermal Energies -1026.835921 Eh
Sum of electronic and thermal Enthalpies -1026.834977 Eh
Sum of electronic and thermal Free Energies -1026.894431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4405 3.7530 4.3916 7.9354

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6661 -92.3666 -91.9599 -16.1705 16.8031 -1.1574

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