GENERAL INFO

Title: 000034448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21331
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 34 N 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: -2515.95902437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8320 6.6714 2.8139 7.4687

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4292 -208.6590 -208.9228 5.6901 6.3597 1.4346

JOB |

Energies

Energy Value Units
SCF Done: -2515.95888863 Eh
Zero-point correction 0.506991 Eh
Thermal correction to Energy 0.536814 Eh
Thermal correction to Enthalpy 0.537758 Eh
Thermal correction to Gibbs Free Energy 0.445075 Eh
Sum of electronic and zero-point Energies -2515.451897 Eh
Sum of electronic and thermal Energies -2515.422074 Eh
Sum of electronic and thermal Enthalpies -2515.421130 Eh
Sum of electronic and thermal Free Energies -2515.513813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0111 6.8122 -3.0620 7.4688

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.5011 -202.1370 -199.6076 12.4521 16.7976 1.5890

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