GENERAL INFO

Title: 000078890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51832
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 N 2 O 2 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: -969.300903748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.7497 0.2854 0.8022

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8840 -93.4981 -82.6765 0.0005 -0.0070 -3.5598

JOB |

Energies

Energy Value Units
SCF Done: -969.300901343 Eh
Zero-point correction 0.197066 Eh
Thermal correction to Energy 0.210541 Eh
Thermal correction to Enthalpy 0.211485 Eh
Thermal correction to Gibbs Free Energy 0.155891 Eh
Sum of electronic and zero-point Energies -969.103835 Eh
Sum of electronic and thermal Energies -969.090361 Eh
Sum of electronic and thermal Enthalpies -969.089417 Eh
Sum of electronic and thermal Free Energies -969.145011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -0.7403 -0.3093 0.8023

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8836 -93.6274 -82.9262 -0.0014 0.0035 -3.9879

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