GENERAL INFO

Title: 000214841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127731
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8N2O2S
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: -1042.98733061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2412 -0.5827 -0.0003 3.2932

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8287 -89.0694 -95.6219 6.6205 0.0001 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -1042.98732986 Eh
Zero-point correction 0.161772 Eh
Thermal correction to Energy 0.174405 Eh
Thermal correction to Enthalpy 0.175349 Eh
Thermal correction to Gibbs Free Energy 0.121633 Eh
Sum of electronic and zero-point Energies -1042.825558 Eh
Sum of electronic and thermal Energies -1042.812925 Eh
Sum of electronic and thermal Enthalpies -1042.811981 Eh
Sum of electronic and thermal Free Energies -1042.865697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2463 0.5542 0.0003 3.2932

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6860 -89.0665 -95.6219 -6.9365 0.0005 -0.0010

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