GENERAL INFO

Title: 000211703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125873
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11NOS2
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: -1465.17579322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2422 0.7677 1.6722 1.8559

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1357 -105.9861 -137.5537 -3.2694 -5.5488 -4.1583

JOB |

Energies

Energy Value Units
SCF Done: -1465.17584356 Eh
Zero-point correction 0.213122 Eh
Thermal correction to Energy 0.228694 Eh
Thermal correction to Enthalpy 0.229638 Eh
Thermal correction to Gibbs Free Energy 0.168609 Eh
Sum of electronic and zero-point Energies -1464.962722 Eh
Sum of electronic and thermal Energies -1464.947150 Eh
Sum of electronic and thermal Enthalpies -1464.946206 Eh
Sum of electronic and thermal Free Energies -1465.007235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2999 1.3309 -1.2576 1.8555

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3656 -113.0693 -129.2734 5.1977 -5.3603 13.1334

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