GENERAL INFO

Title: 000293865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185510
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15N3OS2
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: -1462.74500765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0190 4.3512 2.9228 7.9815

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5598 -111.4692 -119.5968 5.0680 8.0230 0.9695

JOB |

Energies

Energy Value Units
SCF Done: -1462.74499939 Eh
Zero-point correction 0.248531 Eh
Thermal correction to Energy 0.267354 Eh
Thermal correction to Enthalpy 0.268298 Eh
Thermal correction to Gibbs Free Energy 0.198981 Eh
Sum of electronic and zero-point Energies -1462.496468 Eh
Sum of electronic and thermal Energies -1462.477645 Eh
Sum of electronic and thermal Enthalpies -1462.476701 Eh
Sum of electronic and thermal Free Energies -1462.546019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9491 -4.4915 -2.8531 7.9816

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8392 -109.2079 -119.7662 -4.6238 -6.1583 1.7258

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