GENERAL INFO

Title: 000227805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142889
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H7NO3S
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: -910.435264057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4404 -3.6856 1.3436 4.6200

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4643 -73.6788 -76.3378 3.0327 7.3747 -1.3188

JOB |

Energies

Energy Value Units
SCF Done: -910.435268032 Eh
Zero-point correction 0.123631 Eh
Thermal correction to Energy 0.135164 Eh
Thermal correction to Enthalpy 0.136108 Eh
Thermal correction to Gibbs Free Energy 0.086194 Eh
Sum of electronic and zero-point Energies -910.311637 Eh
Sum of electronic and thermal Energies -910.300104 Eh
Sum of electronic and thermal Enthalpies -910.299160 Eh
Sum of electronic and thermal Free Energies -910.349074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5630 3.6212 1.2894 4.6200

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1061 -74.3349 -76.1927 3.6060 -7.0943 1.4084

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