GENERAL INFO

Title: 000289564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183309
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13NO3S
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: -1142.52487819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6580 -1.4598 2.0675 3.6703

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4957 -124.2551 -102.2139 -6.5253 5.9140 -1.4317

JOB |

Energies

Energy Value Units
SCF Done: -1142.52487825 Eh
Zero-point correction 0.230877 Eh
Thermal correction to Energy 0.246225 Eh
Thermal correction to Enthalpy 0.247169 Eh
Thermal correction to Gibbs Free Energy 0.186968 Eh
Sum of electronic and zero-point Energies -1142.294001 Eh
Sum of electronic and thermal Energies -1142.278653 Eh
Sum of electronic and thermal Enthalpies -1142.277709 Eh
Sum of electronic and thermal Free Energies -1142.337910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6150 1.7247 1.9135 3.6707

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4337 -124.6733 -102.0884 -6.0353 -4.9948 3.0702

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