GENERAL INFO

Title: 000252547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159137
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H26N4O4S2
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: -2015.50336102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7507 3.9282 -3.7668 10.3051

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0366 -147.8914 -173.8587 -51.4476 15.8597 -10.8469

JOB |

Energies

Energy Value Units
SCF Done: -2015.50317895 Eh
Zero-point correction 0.424769 Eh
Thermal correction to Energy 0.453861 Eh
Thermal correction to Enthalpy 0.454805 Eh
Thermal correction to Gibbs Free Energy 0.361443 Eh
Sum of electronic and zero-point Energies -2015.078409 Eh
Sum of electronic and thermal Energies -2015.049318 Eh
Sum of electronic and thermal Enthalpies -2015.048374 Eh
Sum of electronic and thermal Free Energies -2015.141736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1208 -7.4487 -0.1150 10.3055

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9079 -165.0687 -178.8202 32.3296 2.0362 -3.7089

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