GENERAL INFO

Title: 000056779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36291
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 30 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: -1641.46496134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3488 -2.7248 0.3683 3.0626

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6926 -146.9207 -152.0101 11.4178 -5.6530 2.3859

JOB |

Energies

Energy Value Units
SCF Done: -1641.46492228 Eh
Zero-point correction 0.441667 Eh
Thermal correction to Energy 0.467371 Eh
Thermal correction to Enthalpy 0.468315 Eh
Thermal correction to Gibbs Free Energy 0.383140 Eh
Sum of electronic and zero-point Energies -1641.023255 Eh
Sum of electronic and thermal Energies -1640.997551 Eh
Sum of electronic and thermal Enthalpies -1640.996607 Eh
Sum of electronic and thermal Free Energies -1641.081783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3827 2.7029 0.4007 3.0624

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7763 -157.6647 -152.2499 -3.4147 1.2389 -6.0207

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