GENERAL INFO

Title: 000100320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81639
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 6 N 4 O 5 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: -1376.42161076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9552 2.6389 1.7671 4.3382

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.6529 -130.3751 -121.1803 11.8574 4.6258 -1.4826

JOB |

Energies

Energy Value Units
SCF Done: -1376.42163424 Eh
Zero-point correction 0.161525 Eh
Thermal correction to Energy 0.178607 Eh
Thermal correction to Enthalpy 0.179551 Eh
Thermal correction to Gibbs Free Energy 0.113422 Eh
Sum of electronic and zero-point Energies -1376.260109 Eh
Sum of electronic and thermal Energies -1376.243027 Eh
Sum of electronic and thermal Enthalpies -1376.242083 Eh
Sum of electronic and thermal Free Energies -1376.308213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9730 -3.0759 -0.7214 4.3383

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.6431 -129.3128 -121.2789 -13.1279 -2.0282 1.3944

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