GENERAL INFO

Title: 000211254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126398
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16N2O5S
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: -1311.05367010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5975 -3.4086 -1.5708 4.0789

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9812 -92.1924 -126.2612 -14.2133 -12.8208 0.0637

JOB |

Energies

Energy Value Units
SCF Done: -1311.05370438 Eh
Zero-point correction 0.264649 Eh
Thermal correction to Energy 0.286431 Eh
Thermal correction to Enthalpy 0.287376 Eh
Thermal correction to Gibbs Free Energy 0.211509 Eh
Sum of electronic and zero-point Energies -1310.789055 Eh
Sum of electronic and thermal Energies -1310.767273 Eh
Sum of electronic and thermal Enthalpies -1310.766329 Eh
Sum of electronic and thermal Free Energies -1310.842196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2316 3.5463 -1.5949 4.0788

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3278 -88.7683 -127.4278 -10.2979 12.3835 -1.7767

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