GENERAL INFO

Title: 000284116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180296
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H15N3OS2
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: -1843.26029967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0181 -2.8569 -1.0716 3.0513

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1601 -137.6398 -180.3294 6.9347 -4.0117 1.9066

JOB |

Energies

Energy Value Units
SCF Done: -1843.26027369 Eh
Zero-point correction 0.306372 Eh
Thermal correction to Energy 0.329262 Eh
Thermal correction to Enthalpy 0.330206 Eh
Thermal correction to Gibbs Free Energy 0.250542 Eh
Sum of electronic and zero-point Energies -1842.953902 Eh
Sum of electronic and thermal Energies -1842.931012 Eh
Sum of electronic and thermal Enthalpies -1842.930068 Eh
Sum of electronic and thermal Free Energies -1843.009731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1091 2.8785 -1.0060 3.0512

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1252 -138.0758 -180.0044 6.6484 5.2193 -1.0465

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