GENERAL INFO

Title: 000169083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102936
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1005.20512032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.3279 1.8979 0.0002 13.4623

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7214 -67.9792 -86.1244 -0.2912 0.0005 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -1005.20512527 Eh
Zero-point correction 0.169100 Eh
Thermal correction to Energy 0.181832 Eh
Thermal correction to Enthalpy 0.182776 Eh
Thermal correction to Gibbs Free Energy 0.129637 Eh
Sum of electronic and zero-point Energies -1005.036026 Eh
Sum of electronic and thermal Energies -1005.023294 Eh
Sum of electronic and thermal Enthalpies -1005.022349 Eh
Sum of electronic and thermal Free Energies -1005.075488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.3334 2.9288 0.0000 12.6764

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6516 -67.3257 -86.1248 1.2641 0.0001 -0.0006

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