GENERAL INFO

Title: 000275675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173510
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: -1065.07290858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2706 -6.1271 -0.9576 9.5562

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0841 -90.8338 -100.0909 12.9746 4.4414 2.6196

JOB |

Energies

Energy Value Units
SCF Done: -1065.07292966 Eh
Zero-point correction 0.194592 Eh
Thermal correction to Energy 0.209059 Eh
Thermal correction to Enthalpy 0.210003 Eh
Thermal correction to Gibbs Free Energy 0.150482 Eh
Sum of electronic and zero-point Energies -1064.878338 Eh
Sum of electronic and thermal Energies -1064.863870 Eh
Sum of electronic and thermal Enthalpies -1064.862926 Eh
Sum of electronic and thermal Free Energies -1064.922448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7013 -4.6959 -3.1558 9.5562

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7653 -92.0240 -97.5971 -9.3914 -3.0291 5.3067

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