GENERAL INFO

Title: 000239908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152885
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11NO3S
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: -1065.26404128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8208 0.4943 -1.1074 2.1877

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4274 -97.4892 -93.4188 -8.3816 2.7969 -6.7064

JOB |

Energies

Energy Value Units
SCF Done: -1065.26404399 Eh
Zero-point correction 0.195354 Eh
Thermal correction to Energy 0.210348 Eh
Thermal correction to Enthalpy 0.211293 Eh
Thermal correction to Gibbs Free Energy 0.149338 Eh
Sum of electronic and zero-point Energies -1065.068690 Eh
Sum of electronic and thermal Energies -1065.053696 Eh
Sum of electronic and thermal Enthalpies -1065.052751 Eh
Sum of electronic and thermal Free Energies -1065.114706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9241 0.8808 -0.5539 2.1874

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6139 -90.7272 -101.3738 -6.4565 -3.0069 -3.9350

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