GENERAL INFO

Title: 000259217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160395
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10N2OS
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: -1159.34059878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9940 -1.5505 -0.3041 1.8667

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7797 -115.1912 -120.6864 14.3862 4.0369 1.7291

JOB |

Energies

Energy Value Units
SCF Done: -1159.34063489 Eh
Zero-point correction 0.212300 Eh
Thermal correction to Energy 0.226923 Eh
Thermal correction to Enthalpy 0.227867 Eh
Thermal correction to Gibbs Free Energy 0.170761 Eh
Sum of electronic and zero-point Energies -1159.128335 Eh
Sum of electronic and thermal Energies -1159.113712 Eh
Sum of electronic and thermal Enthalpies -1159.112767 Eh
Sum of electronic and thermal Free Energies -1159.169874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0716 1.5287 0.0182 1.8670

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5918 -116.5040 -121.2069 14.1856 -0.0111 -0.0349

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