GENERAL INFO

Title: 000153797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98053
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 N 5 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: -1128.99442106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5420 -2.5595 -0.2146 6.1082

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7063 -98.1994 -99.6173 -18.3999 -2.9029 -2.3779

JOB |

Energies

Energy Value Units
SCF Done: -1128.99448129 Eh
Zero-point correction 0.131370 Eh
Thermal correction to Energy 0.144624 Eh
Thermal correction to Enthalpy 0.145568 Eh
Thermal correction to Gibbs Free Energy 0.088427 Eh
Sum of electronic and zero-point Energies -1128.863111 Eh
Sum of electronic and thermal Energies -1128.849857 Eh
Sum of electronic and thermal Enthalpies -1128.848913 Eh
Sum of electronic and thermal Free Energies -1128.906055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5938 -2.4483 0.1614 6.1083

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2093 -99.3651 -98.6134 -19.2545 1.0049 -1.5098

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