GENERAL INFO

Title: 000086451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58573
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 N 1 O 6 S 1
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: -1328.44499634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1138 2.7358 -3.8609 6.9672

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3742 -116.6380 -123.4146 -16.5394 12.8500 5.4459

JOB |

Energies

Energy Value Units
SCF Done: -1328.44497088 Eh
Zero-point correction 0.208469 Eh
Thermal correction to Energy 0.227559 Eh
Thermal correction to Enthalpy 0.228503 Eh
Thermal correction to Gibbs Free Energy 0.159002 Eh
Sum of electronic and zero-point Energies -1328.236502 Eh
Sum of electronic and thermal Energies -1328.217412 Eh
Sum of electronic and thermal Enthalpies -1328.216468 Eh
Sum of electronic and thermal Free Energies -1328.285969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0837 2.9205 -3.7636 6.9670

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3245 -117.8666 -121.2204 -18.0167 11.2060 5.1221

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