GENERAL INFO

Title: 000042653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29756
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 N 4 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: -1189.36006445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5608 -8.1042 0.0136 11.0835

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4084 -103.4561 -106.8223 20.3636 0.0632 0.0223

JOB |

Energies

Energy Value Units
SCF Done: -1189.36003080 Eh
Zero-point correction 0.169931 Eh
Thermal correction to Energy 0.184258 Eh
Thermal correction to Enthalpy 0.185202 Eh
Thermal correction to Gibbs Free Energy 0.126149 Eh
Sum of electronic and zero-point Energies -1189.190100 Eh
Sum of electronic and thermal Energies -1189.175773 Eh
Sum of electronic and thermal Enthalpies -1189.174828 Eh
Sum of electronic and thermal Free Energies -1189.233882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0074 -7.6633 0.0136 11.0836

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5943 -103.1523 -106.8218 23.7035 0.0583 0.0279

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