GENERAL INFO

Title: 000022731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17970
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 N 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1045.19894039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8092 0.5698 -1.3059 1.6385

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1109 -93.3138 -91.9594 -4.2663 0.5600 0.1110

JOB |

Energies

Energy Value Units
SCF Done: -1045.19900945 Eh
Zero-point correction 0.278950 Eh
Thermal correction to Energy 0.291778 Eh
Thermal correction to Enthalpy 0.292723 Eh
Thermal correction to Gibbs Free Energy 0.238968 Eh
Sum of electronic and zero-point Energies -1044.920060 Eh
Sum of electronic and thermal Energies -1044.907231 Eh
Sum of electronic and thermal Enthalpies -1044.906287 Eh
Sum of electronic and thermal Free Energies -1044.960041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4434 1.1268 1.3466 2.2729

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8893 -92.0436 -92.9339 2.6783 -3.5873 0.7101

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