GENERAL INFO

Title: 000190744
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114132
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -1003.70456795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4614 0.6868 0.1804 1.6247

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7430 -75.5186 -88.9062 14.7708 1.6107 -1.5060

JOB |

Energies

Energy Value Units
SCF Done: -1003.70459309 Eh
Zero-point correction 0.134136 Eh
Thermal correction to Energy 0.146547 Eh
Thermal correction to Enthalpy 0.147491 Eh
Thermal correction to Gibbs Free Energy 0.094420 Eh
Sum of electronic and zero-point Energies -1003.570457 Eh
Sum of electronic and thermal Energies -1003.558046 Eh
Sum of electronic and thermal Enthalpies -1003.557102 Eh
Sum of electronic and thermal Free Energies -1003.610173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4984 -0.6288 -0.0007 1.6250

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3885 -74.4188 -88.7119 13.8651 -0.0027 0.0016

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