GENERAL INFO

Title: 000119067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89282
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 N 1 O 3 S 2
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: -1502.48181929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9321 -1.7946 2.3912 4.9395

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6494 -100.2199 -122.2314 -7.7033 -10.8603 5.4805

JOB |

Energies

Energy Value Units
SCF Done: -1502.48177877 Eh
Zero-point correction 0.219891 Eh
Thermal correction to Energy 0.238152 Eh
Thermal correction to Enthalpy 0.239096 Eh
Thermal correction to Gibbs Free Energy 0.171175 Eh
Sum of electronic and zero-point Energies -1502.261888 Eh
Sum of electronic and thermal Energies -1502.243627 Eh
Sum of electronic and thermal Enthalpies -1502.242683 Eh
Sum of electronic and thermal Free Energies -1502.310604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0256 1.1907 2.6033 4.9397

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4021 -98.2953 -123.4113 -6.3867 10.9213 -5.5330

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