GENERAL INFO

Title: 000093334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59360
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 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: -928.574903838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5513 1.4194 2.5162 4.5779

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4749 -90.5671 -83.4337 -0.3707 8.4925 7.5808

JOB |

Energies

Energy Value Units
SCF Done: -928.574937760 Eh
Zero-point correction 0.130955 Eh
Thermal correction to Energy 0.141803 Eh
Thermal correction to Enthalpy 0.142748 Eh
Thermal correction to Gibbs Free Energy 0.093499 Eh
Sum of electronic and zero-point Energies -928.443983 Eh
Sum of electronic and thermal Energies -928.433134 Eh
Sum of electronic and thermal Enthalpies -928.432190 Eh
Sum of electronic and thermal Free Energies -928.481439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2811 -1.6382 -2.7404 4.5781

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8640 -89.8235 -84.7737 1.0519 -8.9706 7.5923

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