GENERAL INFO

Title: 000097057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63925
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 30 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: -1792.82380325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1332 -1.3246 0.3215 5.3111

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.0702 -171.7582 -174.2080 5.1436 -4.3959 3.1389

JOB |

Energies

Energy Value Units
SCF Done: -1792.82374221 Eh
Zero-point correction 0.462508 Eh
Thermal correction to Energy 0.491030 Eh
Thermal correction to Enthalpy 0.491974 Eh
Thermal correction to Gibbs Free Energy 0.399901 Eh
Sum of electronic and zero-point Energies -1792.361235 Eh
Sum of electronic and thermal Energies -1792.332712 Eh
Sum of electronic and thermal Enthalpies -1792.331768 Eh
Sum of electronic and thermal Free Energies -1792.423841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2940 0.4133 -0.0384 5.3102

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.0737 -170.1319 -173.2433 6.4185 4.5677 -2.2203

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