GENERAL INFO

Title: 000009047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8344
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 N 4 O 3 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: -1267.76286434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2277 6.1311 -2.2329 7.2797

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0426 -131.7087 -101.0291 6.8222 -17.8559 -0.5428

JOB |

Energies

Energy Value Units
SCF Done: -1267.76287394 Eh
Zero-point correction 0.225091 Eh
Thermal correction to Energy 0.243660 Eh
Thermal correction to Enthalpy 0.244604 Eh
Thermal correction to Gibbs Free Energy 0.177064 Eh
Sum of electronic and zero-point Energies -1267.537783 Eh
Sum of electronic and thermal Energies -1267.519214 Eh
Sum of electronic and thermal Enthalpies -1267.518270 Eh
Sum of electronic and thermal Free Energies -1267.585810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7665 5.1932 -4.2863 7.2798

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1564 -117.6715 -121.3807 -16.0610 6.1929 10.0745

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