GENERAL INFO

Title: 000265455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166619
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13N5S
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: -1097.76697639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9804 2.7533 3.3140 5.2389

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3814 -104.3171 -102.1494 8.1537 13.3819 0.7839

JOB |

Energies

Energy Value Units
SCF Done: -1097.76689904 Eh
Zero-point correction 0.233466 Eh
Thermal correction to Energy 0.249476 Eh
Thermal correction to Enthalpy 0.250420 Eh
Thermal correction to Gibbs Free Energy 0.186547 Eh
Sum of electronic and zero-point Energies -1097.533433 Eh
Sum of electronic and thermal Energies -1097.517423 Eh
Sum of electronic and thermal Enthalpies -1097.516479 Eh
Sum of electronic and thermal Free Energies -1097.580352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1572 -0.6933 4.1228 5.2389

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3640 -104.7562 -102.1656 -0.0277 -14.7091 1.0234

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