GENERAL INFO

Title: 000205607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124644
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11NOS2
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: -1389.04630535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5913 -0.7759 0.1368 3.6768

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2385 -106.8667 -109.1089 -10.6840 7.2309 -3.9114

JOB |

Energies

Energy Value Units
SCF Done: -1389.04627053 Eh
Zero-point correction 0.201020 Eh
Thermal correction to Energy 0.215950 Eh
Thermal correction to Enthalpy 0.216894 Eh
Thermal correction to Gibbs Free Energy 0.157414 Eh
Sum of electronic and zero-point Energies -1388.845251 Eh
Sum of electronic and thermal Energies -1388.830321 Eh
Sum of electronic and thermal Enthalpies -1388.829376 Eh
Sum of electronic and thermal Free Energies -1388.888856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5987 0.7154 0.2440 3.6773

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8610 -103.6355 -111.9700 11.9030 -0.7356 -1.2148

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