GENERAL INFO

Title: 000211719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125824
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17NOS2
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: -1468.75542696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2966 1.8858 0.7621 2.0555

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5475 -138.4546 -116.8634 -1.7744 -2.2092 -6.5774

JOB |

Energies

Energy Value Units
SCF Done: -1468.75544591 Eh
Zero-point correction 0.277491 Eh
Thermal correction to Energy 0.296590 Eh
Thermal correction to Enthalpy 0.297534 Eh
Thermal correction to Gibbs Free Energy 0.225860 Eh
Sum of electronic and zero-point Energies -1468.477955 Eh
Sum of electronic and thermal Energies -1468.458856 Eh
Sum of electronic and thermal Enthalpies -1468.457912 Eh
Sum of electronic and thermal Free Energies -1468.529586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2805 -2.0246 0.2179 2.0556

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6375 -139.3077 -114.9494 -2.2910 1.7120 -0.3729

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