GENERAL INFO

Title: 000291823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181605
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18N2S2
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: -1563.02988790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0420 3.9078 3.8383 5.8458

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4802 -136.3527 -140.7452 -9.2496 -11.4133 -11.6347

JOB |

Energies

Energy Value Units
SCF Done: -1563.02981155 Eh
Zero-point correction 0.308159 Eh
Thermal correction to Energy 0.328582 Eh
Thermal correction to Enthalpy 0.329526 Eh
Thermal correction to Gibbs Free Energy 0.254783 Eh
Sum of electronic and zero-point Energies -1562.721652 Eh
Sum of electronic and thermal Energies -1562.701230 Eh
Sum of electronic and thermal Enthalpies -1562.700286 Eh
Sum of electronic and thermal Free Energies -1562.775028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1409 4.0889 -4.0195 5.8461

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7957 -136.4471 -140.9241 6.1181 -8.3649 11.8937

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