GENERAL INFO

Title: 000268507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164356
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13NO6S
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: -1329.69570288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9861 -2.3283 3.8041 9.1472

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0675 -120.6935 -123.0043 12.9410 14.7794 6.2978

JOB |

Energies

Energy Value Units
SCF Done: -1329.69567187 Eh
Zero-point correction 0.231414 Eh
Thermal correction to Energy 0.251334 Eh
Thermal correction to Enthalpy 0.252279 Eh
Thermal correction to Gibbs Free Energy 0.178576 Eh
Sum of electronic and zero-point Energies -1329.464257 Eh
Sum of electronic and thermal Energies -1329.444337 Eh
Sum of electronic and thermal Enthalpies -1329.443393 Eh
Sum of electronic and thermal Free Energies -1329.517096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1116 2.8641 -3.1095 9.1471

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7758 -121.8389 -122.7557 -11.5420 -14.9467 5.1166

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