GENERAL INFO

Title: 000234310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136021
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17N3O3S2
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: -1690.11898009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4750 5.0046 0.8940 5.1060

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4432 -146.5147 -139.3184 -14.8033 7.2856 -10.1569

JOB |

Energies

Energy Value Units
SCF Done: -1690.11884944 Eh
Zero-point correction 0.284553 Eh
Thermal correction to Energy 0.306741 Eh
Thermal correction to Enthalpy 0.307685 Eh
Thermal correction to Gibbs Free Energy 0.230323 Eh
Sum of electronic and zero-point Energies -1689.834296 Eh
Sum of electronic and thermal Energies -1689.812109 Eh
Sum of electronic and thermal Enthalpies -1689.811164 Eh
Sum of electronic and thermal Free Energies -1689.888527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7073 4.7593 -1.7084 5.1058

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2576 -138.6316 -143.5463 17.7466 2.3192 9.7313

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