GENERAL INFO

Title: 000244106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147190
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17N3OS2
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: -1578.09545400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3534 -3.6282 -2.4097 6.1581

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2490 -123.1779 -136.6019 -6.4955 -7.5077 4.6754

JOB |

Energies

Energy Value Units
SCF Done: -1578.09545968 Eh
Zero-point correction 0.286728 Eh
Thermal correction to Energy 0.307890 Eh
Thermal correction to Enthalpy 0.308835 Eh
Thermal correction to Gibbs Free Energy 0.234457 Eh
Sum of electronic and zero-point Energies -1577.808732 Eh
Sum of electronic and thermal Energies -1577.787569 Eh
Sum of electronic and thermal Enthalpies -1577.786625 Eh
Sum of electronic and thermal Free Energies -1577.861003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5978 -3.8553 1.3842 6.1579

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2103 -120.9771 -136.2424 5.1466 -5.6656 -3.6778

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