GENERAL INFO

Title: 000260964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158724
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16N2S2
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: -1447.60631963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 0.0000 -1.0169 1.0169

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6509 -111.4517 -127.8875 -4.2096 -0.0149 0.0029

JOB |

Energies

Energy Value Units
SCF Done: -1447.60621280 Eh
Zero-point correction 0.264758 Eh
Thermal correction to Energy 0.283431 Eh
Thermal correction to Enthalpy 0.284376 Eh
Thermal correction to Gibbs Free Energy 0.214674 Eh
Sum of electronic and zero-point Energies -1447.341454 Eh
Sum of electronic and thermal Energies -1447.322781 Eh
Sum of electronic and thermal Enthalpies -1447.321837 Eh
Sum of electronic and thermal Free Energies -1447.391538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 1.0166 1.0166

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2414 -110.8740 -127.6741 5.2019 0.0001 0.0002

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