GENERAL INFO

Title: 000035546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24408
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 30 N 6 S 4
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: -2584.91079425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5546 0.2298 -7.5081 9.3423

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.2593 -184.7759 -201.6184 16.3735 -9.9437 -11.0310

JOB |

Energies

Energy Value Units
SCF Done: -2584.91067222 Eh
Zero-point correction 0.461434 Eh
Thermal correction to Energy 0.494968 Eh
Thermal correction to Enthalpy 0.495912 Eh
Thermal correction to Gibbs Free Energy 0.390541 Eh
Sum of electronic and zero-point Energies -2584.449238 Eh
Sum of electronic and thermal Energies -2584.415705 Eh
Sum of electronic and thermal Enthalpies -2584.414760 Eh
Sum of electronic and thermal Free Energies -2584.520132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2739 -0.6266 7.6847 9.3414

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.6869 -179.3032 -200.2338 -18.6916 3.3935 -8.4449

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