GENERAL INFO

Title: 000015886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11142
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 N 3 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: -1173.49479764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2365 -4.1622 -0.9697 4.4490

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8576 -100.3557 -100.6665 -2.7762 3.2804 -1.8311

JOB |

Energies

Energy Value Units
SCF Done: -1173.49474601 Eh
Zero-point correction 0.190357 Eh
Thermal correction to Energy 0.207793 Eh
Thermal correction to Enthalpy 0.208737 Eh
Thermal correction to Gibbs Free Energy 0.143560 Eh
Sum of electronic and zero-point Energies -1173.304389 Eh
Sum of electronic and thermal Energies -1173.286953 Eh
Sum of electronic and thermal Enthalpies -1173.286009 Eh
Sum of electronic and thermal Free Energies -1173.351186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6676 4.1162 0.2613 4.4489

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4666 -100.9769 -97.2299 -1.6081 -7.0827 2.5433

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