GENERAL INFO

Title: 000226872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143664
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12N2S2
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: -1445.27405842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9787 1.8039 1.7843 3.2176

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8175 -114.8760 -121.4075 -2.4646 -7.5975 -2.0346

JOB |

Energies

Energy Value Units
SCF Done: -1445.27404286 Eh
Zero-point correction 0.224550 Eh
Thermal correction to Energy 0.240494 Eh
Thermal correction to Enthalpy 0.241438 Eh
Thermal correction to Gibbs Free Energy 0.177241 Eh
Sum of electronic and zero-point Energies -1445.049493 Eh
Sum of electronic and thermal Energies -1445.033549 Eh
Sum of electronic and thermal Enthalpies -1445.032605 Eh
Sum of electronic and thermal Free Energies -1445.096802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0613 1.6499 1.8393 3.2178

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7303 -113.9235 -121.8795 -2.1374 -7.3681 -1.4302

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