GENERAL INFO

Title: 000201648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119446
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 28 N 4 O 1 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: -1753.57250568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2310 1.3583 -0.1253 6.3786

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.6111 -170.0449 -161.1476 7.2320 -0.0549 -0.0565

JOB |

Energies

Energy Value Units
SCF Done: -1753.57252217 Eh
Zero-point correction 0.434326 Eh
Thermal correction to Energy 0.461991 Eh
Thermal correction to Enthalpy 0.462935 Eh
Thermal correction to Gibbs Free Energy 0.371526 Eh
Sum of electronic and zero-point Energies -1753.138196 Eh
Sum of electronic and thermal Energies -1753.110531 Eh
Sum of electronic and thermal Enthalpies -1753.109587 Eh
Sum of electronic and thermal Free Energies -1753.200996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2571 -1.2368 0.0795 6.3786

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.5955 -169.6249 -161.1620 -6.4058 -0.1855 -0.3563

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