GENERAL INFO

Title: 000005215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 N 4 O 2 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: -1153.37579319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8052 -7.6874 -0.4886 8.5915

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2003 -111.4911 -105.6120 3.0309 1.3339 8.6156

JOB |

Energies

Energy Value Units
SCF Done: -1153.37575118 Eh
Zero-point correction 0.193862 Eh
Thermal correction to Energy 0.209625 Eh
Thermal correction to Enthalpy 0.210570 Eh
Thermal correction to Gibbs Free Energy 0.149341 Eh
Sum of electronic and zero-point Energies -1153.181890 Eh
Sum of electronic and thermal Energies -1153.166126 Eh
Sum of electronic and thermal Enthalpies -1153.165182 Eh
Sum of electronic and thermal Free Energies -1153.226411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5410 -7.5764 -1.9672 8.5913

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9275 -105.6781 -109.8233 -4.7716 -4.6601 -8.6817

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