GENERAL INFO

Title: 000113416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87620
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -1464.41735646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1208 -1.1555 -5.8502 6.0677

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2638 -110.2443 -104.2157 2.8637 3.9065 0.0409

JOB |

Energies

Energy Value Units
SCF Done: -1464.41731295 Eh
Zero-point correction 0.217308 Eh
Thermal correction to Energy 0.235145 Eh
Thermal correction to Enthalpy 0.236089 Eh
Thermal correction to Gibbs Free Energy 0.166357 Eh
Sum of electronic and zero-point Energies -1464.200005 Eh
Sum of electronic and thermal Energies -1464.182168 Eh
Sum of electronic and thermal Enthalpies -1464.181224 Eh
Sum of electronic and thermal Free Energies -1464.250956 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2573 0.2430 5.9310 6.0677

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1851 -109.8765 -104.8373 -2.2991 3.8427 2.9354

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