GENERAL INFO

Title: 000086452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58570
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 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: -1406.95948697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4879 -2.8471 1.7083 4.1490

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9377 -128.1015 -134.7272 7.2009 -9.0470 13.7673

JOB |

Energies

Energy Value Units
SCF Done: -1406.95944964 Eh
Zero-point correction 0.263691 Eh
Thermal correction to Energy 0.285532 Eh
Thermal correction to Enthalpy 0.286476 Eh
Thermal correction to Gibbs Free Energy 0.210154 Eh
Sum of electronic and zero-point Energies -1406.695759 Eh
Sum of electronic and thermal Energies -1406.673918 Eh
Sum of electronic and thermal Enthalpies -1406.672973 Eh
Sum of electronic and thermal Free Energies -1406.749295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1793 2.6045 -2.3848 4.1497

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8776 -124.9021 -136.8603 -7.1488 6.3288 12.2040

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