GENERAL INFO

Title: 000135346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69006
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 N 3 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: -1099.47297687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1063 4.9995 0.0909 5.4258

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2060 -94.6456 -102.1455 9.7975 12.1349 1.6816

JOB |

Energies

Energy Value Units
SCF Done: -1099.47298178 Eh
Zero-point correction 0.201142 Eh
Thermal correction to Energy 0.216290 Eh
Thermal correction to Enthalpy 0.217234 Eh
Thermal correction to Gibbs Free Energy 0.156890 Eh
Sum of electronic and zero-point Energies -1099.271840 Eh
Sum of electronic and thermal Energies -1099.256692 Eh
Sum of electronic and thermal Enthalpies -1099.255748 Eh
Sum of electronic and thermal Free Energies -1099.316091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8971 -4.8600 1.4902 5.4258

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2863 -94.8342 -102.5901 -14.3879 -8.0578 -0.2540

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