GENERAL INFO

Title: 000271114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172298
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8N4O8S
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: -1717.04274796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3402 0.6908 2.1010 4.0060

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.5110 -170.0176 -154.2685 -6.0294 -4.4985 -0.1264

JOB |

Energies

Energy Value Units
SCF Done: -1717.04276920 Eh
Zero-point correction 0.210781 Eh
Thermal correction to Energy 0.234044 Eh
Thermal correction to Enthalpy 0.234988 Eh
Thermal correction to Gibbs Free Energy 0.153275 Eh
Sum of electronic and zero-point Energies -1716.831988 Eh
Sum of electronic and thermal Energies -1716.808725 Eh
Sum of electronic and thermal Enthalpies -1716.807781 Eh
Sum of electronic and thermal Free Energies -1716.889494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3713 0.6622 -2.0607 4.0063

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.9711 -169.7107 -154.1006 4.7434 -3.8464 -0.5028

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