GENERAL INFO

Title: 000116336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89851
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 28 N 4 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: -1526.15117654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0260 -2.2786 -1.0355 3.9269

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9765 -135.3428 -130.5173 0.8976 -20.6302 0.8200

JOB |

Energies

Energy Value Units
SCF Done: -1526.15116300 Eh
Zero-point correction 0.403414 Eh
Thermal correction to Energy 0.429310 Eh
Thermal correction to Enthalpy 0.430254 Eh
Thermal correction to Gibbs Free Energy 0.339850 Eh
Sum of electronic and zero-point Energies -1525.747749 Eh
Sum of electronic and thermal Energies -1525.721853 Eh
Sum of electronic and thermal Enthalpies -1525.720909 Eh
Sum of electronic and thermal Free Energies -1525.811313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9951 2.2690 -1.1394 3.9265

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8757 -131.3033 -134.2784 15.7198 13.7220 2.7175

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