GENERAL INFO

Title: 000250363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157346
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H13NS
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: -1221.58338881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.8572 -0.0005 1.8572

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6533 -115.7373 -145.3646 0.0000 0.0005 0.0116

JOB |

Energies

Energy Value Units
SCF Done: -1221.58338880 Eh
Zero-point correction 0.267140 Eh
Thermal correction to Energy 0.282306 Eh
Thermal correction to Enthalpy 0.283250 Eh
Thermal correction to Gibbs Free Energy 0.225433 Eh
Sum of electronic and zero-point Energies -1221.316249 Eh
Sum of electronic and thermal Energies -1221.301083 Eh
Sum of electronic and thermal Enthalpies -1221.300138 Eh
Sum of electronic and thermal Free Energies -1221.357956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.8572 0.0005 1.8572

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6532 -115.3606 -145.3646 0.0000 -0.0005 0.0113

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