GENERAL INFO

Title: 000272804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170958
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13NOS
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: -1144.45891367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1498 -3.5223 2.4462 5.3209

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4344 -121.2763 -116.6286 1.3091 2.2748 2.7288

JOB |

Energies

Energy Value Units
SCF Done: -1144.45895840 Eh
Zero-point correction 0.244942 Eh
Thermal correction to Energy 0.261165 Eh
Thermal correction to Enthalpy 0.262110 Eh
Thermal correction to Gibbs Free Energy 0.199064 Eh
Sum of electronic and zero-point Energies -1144.214017 Eh
Sum of electronic and thermal Energies -1144.197793 Eh
Sum of electronic and thermal Enthalpies -1144.196849 Eh
Sum of electronic and thermal Free Energies -1144.259895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9300 -4.2527 -1.2794 5.3205

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1587 -120.7025 -115.4976 0.7546 2.6106 -0.6404

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