GENERAL INFO

Title: 000076250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47415
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 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: -965.601904166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8121 -0.2411 0.0008 5.8172

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3079 -80.4392 -82.5294 -7.2434 0.0033 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -965.601916786 Eh
Zero-point correction 0.128453 Eh
Thermal correction to Energy 0.139560 Eh
Thermal correction to Enthalpy 0.140504 Eh
Thermal correction to Gibbs Free Energy 0.090460 Eh
Sum of electronic and zero-point Energies -965.473464 Eh
Sum of electronic and thermal Energies -965.462357 Eh
Sum of electronic and thermal Enthalpies -965.461413 Eh
Sum of electronic and thermal Free Energies -965.511457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7887 0.5744 0.0008 5.8171

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5146 -81.1095 -82.5296 -6.8124 -0.0044 -0.0012

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