GENERAL INFO

Title: 000060868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45257
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 N 3 S 2
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: -1467.23612467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7125 -2.3056 0.3178 3.5742

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5907 -124.9352 -124.3162 2.5242 -4.6195 -1.4201

JOB |

Energies

Energy Value Units
SCF Done: -1467.23606739 Eh
Zero-point correction 0.325414 Eh
Thermal correction to Energy 0.343083 Eh
Thermal correction to Enthalpy 0.344028 Eh
Thermal correction to Gibbs Free Energy 0.277629 Eh
Sum of electronic and zero-point Energies -1466.910654 Eh
Sum of electronic and thermal Energies -1466.892984 Eh
Sum of electronic and thermal Enthalpies -1466.892040 Eh
Sum of electronic and thermal Free Energies -1466.958438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7338 -2.1659 0.7787 3.5737

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5986 -125.2492 -123.9354 1.7107 -5.6868 -0.8645

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