GENERAL INFO

Title: 000144849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79750
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 4 N 2 O 3 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: -1039.54110227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0521 5.0042 -0.0015 5.4086

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5932 -86.5190 -85.6674 3.6294 -0.0014 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -1039.54111105 Eh
Zero-point correction 0.109895 Eh
Thermal correction to Energy 0.122016 Eh
Thermal correction to Enthalpy 0.122960 Eh
Thermal correction to Gibbs Free Energy 0.068975 Eh
Sum of electronic and zero-point Energies -1039.431216 Eh
Sum of electronic and thermal Energies -1039.419095 Eh
Sum of electronic and thermal Enthalpies -1039.418151 Eh
Sum of electronic and thermal Free Energies -1039.472136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2966 4.8969 0.0001 5.4087

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6341 -86.2711 -85.6674 -4.5786 -0.0002 0.0001

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