GENERAL INFO

Title: 000245181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148642
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11NO4S
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: -1140.30983689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8453 0.2344 -1.3348 6.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4369 -95.1422 -105.4729 1.6761 -11.9736 0.1713

JOB |

Energies

Energy Value Units
SCF Done: -1140.30982338 Eh
Zero-point correction 0.197864 Eh
Thermal correction to Energy 0.214154 Eh
Thermal correction to Enthalpy 0.215099 Eh
Thermal correction to Gibbs Free Energy 0.147764 Eh
Sum of electronic and zero-point Energies -1140.111960 Eh
Sum of electronic and thermal Energies -1140.095669 Eh
Sum of electronic and thermal Enthalpies -1140.094725 Eh
Sum of electronic and thermal Free Energies -1140.162059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8454 0.4626 1.2710 5.9998

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4952 -95.4832 -104.9590 -3.7151 -11.5024 -1.8373

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