GENERAL INFO

Title: 000294804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185980
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13NO3S
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: -1104.32479440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2087 -2.6428 5.0740 5.8473

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4709 -100.6224 -108.6386 5.5270 9.5791 -1.8887

JOB |

Energies

Energy Value Units
SCF Done: -1104.32483214 Eh
Zero-point correction 0.219978 Eh
Thermal correction to Energy 0.236254 Eh
Thermal correction to Enthalpy 0.237198 Eh
Thermal correction to Gibbs Free Energy 0.174788 Eh
Sum of electronic and zero-point Energies -1104.104854 Eh
Sum of electronic and thermal Energies -1104.088578 Eh
Sum of electronic and thermal Enthalpies -1104.087634 Eh
Sum of electronic and thermal Free Energies -1104.150044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4750 2.1142 5.2483 5.8472

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4641 -98.2337 -107.8596 7.1155 -8.4320 0.2563

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