GENERAL INFO

Title: 000208589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121957
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 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: -1195.18938285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9561 2.1743 1.0275 3.8108

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8314 -115.8109 -112.7618 2.1501 4.9958 -4.1903

JOB |

Energies

Energy Value Units
SCF Done: -1195.18937945 Eh
Zero-point correction 0.265468 Eh
Thermal correction to Energy 0.285612 Eh
Thermal correction to Enthalpy 0.286556 Eh
Thermal correction to Gibbs Free Energy 0.215148 Eh
Sum of electronic and zero-point Energies -1194.923912 Eh
Sum of electronic and thermal Energies -1194.903768 Eh
Sum of electronic and thermal Enthalpies -1194.902824 Eh
Sum of electronic and thermal Free Energies -1194.974231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6019 2.5954 1.0086 3.8109

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6965 -113.9434 -113.4143 1.6397 5.8503 -3.1432

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