GENERAL INFO

Title: 000211651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126015
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15NOS2
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: -1543.65431202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0455 -4.3264 0.3547 4.7988

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9235 -140.8386 -127.1846 7.4109 3.5379 2.1498

JOB |

Energies

Energy Value Units
SCF Done: -1543.65422220 Eh
Zero-point correction 0.269555 Eh
Thermal correction to Energy 0.287317 Eh
Thermal correction to Enthalpy 0.288261 Eh
Thermal correction to Gibbs Free Energy 0.221821 Eh
Sum of electronic and zero-point Energies -1543.384667 Eh
Sum of electronic and thermal Energies -1543.366906 Eh
Sum of electronic and thermal Enthalpies -1543.365961 Eh
Sum of electronic and thermal Free Energies -1543.432401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6054 -3.1199 -0.5423 4.7986

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6439 -132.5530 -127.3161 -8.5553 2.0102 -3.8892

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