GENERAL INFO

Title: 000286832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185293
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9NO6S
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: -1251.10276711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2210 -2.3349 -0.6386 4.8659

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7974 -112.1962 -113.2615 -18.6931 -14.0602 -4.1843

JOB |

Energies

Energy Value Units
SCF Done: -1251.10273152 Eh
Zero-point correction 0.175030 Eh
Thermal correction to Energy 0.191679 Eh
Thermal correction to Enthalpy 0.192624 Eh
Thermal correction to Gibbs Free Energy 0.128703 Eh
Sum of electronic and zero-point Energies -1250.927702 Eh
Sum of electronic and thermal Energies -1250.911052 Eh
Sum of electronic and thermal Enthalpies -1250.910108 Eh
Sum of electronic and thermal Free Energies -1250.974028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8843 2.6357 -1.2822 4.8661

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0813 -108.9426 -108.6801 23.6603 -5.0971 -0.3537

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