GENERAL INFO

Title: 000113861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87388
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 N 4 O 4 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: -1264.46218911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0728 -1.1168 -0.0012 5.1943

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0769 -119.7774 -108.4959 -9.0530 -0.0094 -0.0070

JOB |

Energies

Energy Value Units
SCF Done: -1264.46217854 Eh
Zero-point correction 0.174065 Eh
Thermal correction to Energy 0.190574 Eh
Thermal correction to Enthalpy 0.191518 Eh
Thermal correction to Gibbs Free Energy 0.127632 Eh
Sum of electronic and zero-point Energies -1264.288113 Eh
Sum of electronic and thermal Energies -1264.271605 Eh
Sum of electronic and thermal Enthalpies -1264.270661 Eh
Sum of electronic and thermal Free Energies -1264.334547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0865 1.0520 -0.0012 5.1942

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4214 -119.8128 -108.4959 -9.6070 0.0093 0.0070

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