GENERAL INFO

Title: 000086168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53751
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 N 2 O 1 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: -891.703816397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4770 -0.6727 1.7747 5.7965

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4201 -74.9221 -77.7191 3.3005 -13.0250 2.6165

JOB |

Energies

Energy Value Units
SCF Done: -891.703814984 Eh
Zero-point correction 0.147605 Eh
Thermal correction to Energy 0.158234 Eh
Thermal correction to Enthalpy 0.159178 Eh
Thermal correction to Gibbs Free Energy 0.109745 Eh
Sum of electronic and zero-point Energies -891.556210 Eh
Sum of electronic and thermal Energies -891.545581 Eh
Sum of electronic and thermal Enthalpies -891.544637 Eh
Sum of electronic and thermal Free Energies -891.594070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4553 -0.8201 1.7793 5.7965

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1602 -73.6302 -79.0906 -9.4033 9.8833 2.5082

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