GENERAL INFO

Title: 000100618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81481
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 34 N 4 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: -1796.14017282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1671 -0.1456 -7.0532 7.0567

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.2737 -162.0634 -186.8445 -2.4214 0.1402 -0.3052

JOB |

Energies

Energy Value Units
SCF Done: -1796.14017196 Eh
Zero-point correction 0.507030 Eh
Thermal correction to Energy 0.538820 Eh
Thermal correction to Enthalpy 0.539764 Eh
Thermal correction to Gibbs Free Energy 0.442975 Eh
Sum of electronic and zero-point Energies -1795.633142 Eh
Sum of electronic and thermal Energies -1795.601352 Eh
Sum of electronic and thermal Enthalpies -1795.600408 Eh
Sum of electronic and thermal Free Energies -1795.697197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1149 0.0764 -7.0555 7.0568

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.3988 -161.9330 -184.4599 -2.0143 -0.0228 -0.0211

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