GENERAL INFO

Title: 000247033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151265
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17N3S3
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: -1900.93805353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7601 1.2724 -0.0183 1.4823

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8261 -129.5494 -133.9761 -6.1147 -2.0094 8.3520

JOB |

Energies

Energy Value Units
SCF Done: -1900.93805936 Eh
Zero-point correction 0.281188 Eh
Thermal correction to Energy 0.303221 Eh
Thermal correction to Enthalpy 0.304165 Eh
Thermal correction to Gibbs Free Energy 0.227611 Eh
Sum of electronic and zero-point Energies -1900.656872 Eh
Sum of electronic and thermal Energies -1900.634839 Eh
Sum of electronic and thermal Enthalpies -1900.633895 Eh
Sum of electronic and thermal Free Energies -1900.710448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4719 -1.3150 -0.4958 1.4825

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3198 -122.5820 -138.4661 -3.7610 -1.0087 -4.3550

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