GENERAL INFO

Title: 000034447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21378
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 30 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: -2437.46658009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4686 5.2780 -4.1266 6.7160

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4774 -191.8187 -197.6345 -1.3602 4.8354 -1.3931

JOB |

Energies

Energy Value Units
SCF Done: -2437.46637128 Eh
Zero-point correction 0.450710 Eh
Thermal correction to Energy 0.477426 Eh
Thermal correction to Enthalpy 0.478370 Eh
Thermal correction to Gibbs Free Energy 0.389600 Eh
Sum of electronic and zero-point Energies -2437.015662 Eh
Sum of electronic and thermal Energies -2436.988946 Eh
Sum of electronic and thermal Enthalpies -2436.988001 Eh
Sum of electronic and thermal Free Energies -2437.076771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3014 -3.4557 -5.7517 6.7168

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1772 -192.9320 -190.5752 7.2008 -2.6832 3.9367

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