GENERAL INFO

Title: 000017405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11713
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 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: -1225.19210279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2259 -2.2460 -0.0584 4.7860

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8933 -103.8447 -103.0949 43.7179 0.2010 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -1225.19210781 Eh
Zero-point correction 0.143650 Eh
Thermal correction to Energy 0.158722 Eh
Thermal correction to Enthalpy 0.159666 Eh
Thermal correction to Gibbs Free Energy 0.096399 Eh
Sum of electronic and zero-point Energies -1225.048458 Eh
Sum of electronic and thermal Energies -1225.033386 Eh
Sum of electronic and thermal Enthalpies -1225.032442 Eh
Sum of electronic and thermal Free Energies -1225.095709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2809 -2.1392 0.0650 4.7861

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3928 -106.6410 -103.0943 -43.2448 0.2860 -0.0112

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