GENERAL INFO

Title: 000201650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119497
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 N 8 O 2 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: -2121.24533082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0899 -8.3121 1.0393 8.9285

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.9485 -191.6450 -206.4455 -5.4408 -11.4850 -1.1564

JOB |

Energies

Energy Value Units
SCF Done: -2121.24528231 Eh
Zero-point correction 0.431034 Eh
Thermal correction to Energy 0.460720 Eh
Thermal correction to Enthalpy 0.461664 Eh
Thermal correction to Gibbs Free Energy 0.369640 Eh
Sum of electronic and zero-point Energies -2120.814248 Eh
Sum of electronic and thermal Energies -2120.784562 Eh
Sum of electronic and thermal Enthalpies -2120.783618 Eh
Sum of electronic and thermal Free Energies -2120.875642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5131 8.5548 0.4624 8.9283

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.2470 -187.3818 -198.9676 -4.2489 6.2829 -0.1634

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