GENERAL INFO

Title: 000146127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78912
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 24 N 6 O 4 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: -2615.17136697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8635 -5.0281 4.3644 7.2477

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4736 -190.8698 -177.3970 14.6445 -6.1104 2.0155

JOB |

Energies

Energy Value Units
SCF Done: -2615.17113609 Eh
Zero-point correction 0.364284 Eh
Thermal correction to Energy 0.396657 Eh
Thermal correction to Enthalpy 0.397602 Eh
Thermal correction to Gibbs Free Energy 0.296476 Eh
Sum of electronic and zero-point Energies -2614.806852 Eh
Sum of electronic and thermal Energies -2614.774479 Eh
Sum of electronic and thermal Enthalpies -2614.773535 Eh
Sum of electronic and thermal Free Energies -2614.874660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2678 4.6936 3.4994 7.2449

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.4992 -186.1199 -176.1736 17.1443 6.2031 1.6697

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