GENERAL INFO

Title: 000225701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134404
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11NO5S
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: -1291.49986019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0086 -7.7131 1.3187 9.2907

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7473 -111.1950 -123.5358 -8.9701 -9.2215 1.0311

JOB |

Energies

Energy Value Units
SCF Done: -1291.49991127 Eh
Zero-point correction 0.212036 Eh
Thermal correction to Energy 0.229711 Eh
Thermal correction to Enthalpy 0.230655 Eh
Thermal correction to Gibbs Free Energy 0.166355 Eh
Sum of electronic and zero-point Energies -1291.287876 Eh
Sum of electronic and thermal Energies -1291.270201 Eh
Sum of electronic and thermal Enthalpies -1291.269257 Eh
Sum of electronic and thermal Free Energies -1291.333556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6559 7.2399 1.3828 9.2907

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8195 -111.3134 -123.9554 -10.8571 9.0534 -0.1826

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