GENERAL INFO

Title: 000230926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140487
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: -1065.03649661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3298 -2.6592 2.5021 3.8859

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3378 -110.6151 -100.9386 4.0726 3.4706 -0.2796

JOB |

Energies

Energy Value Units
SCF Done: -1065.03654506 Eh
Zero-point correction 0.190142 Eh
Thermal correction to Energy 0.205389 Eh
Thermal correction to Enthalpy 0.206333 Eh
Thermal correction to Gibbs Free Energy 0.146241 Eh
Sum of electronic and zero-point Energies -1064.846403 Eh
Sum of electronic and thermal Energies -1064.831156 Eh
Sum of electronic and thermal Enthalpies -1064.830212 Eh
Sum of electronic and thermal Free Energies -1064.890304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9251 2.0657 -2.6704 3.8864

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7833 -109.2627 -100.3968 4.0557 -5.2802 -0.8971

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