GENERAL INFO

Title: 000251361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155072
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H13NS
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: -1145.45669938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8142 2.2493 -0.0660 2.8905

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7146 -108.5259 -131.4088 -0.2614 -0.1091 -0.5161

JOB |

Energies

Energy Value Units
SCF Done: -1145.45668959 Eh
Zero-point correction 0.252622 Eh
Thermal correction to Energy 0.268421 Eh
Thermal correction to Enthalpy 0.269365 Eh
Thermal correction to Gibbs Free Energy 0.208770 Eh
Sum of electronic and zero-point Energies -1145.204068 Eh
Sum of electronic and thermal Energies -1145.188269 Eh
Sum of electronic and thermal Enthalpies -1145.187325 Eh
Sum of electronic and thermal Free Energies -1145.247919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8422 2.2274 0.0009 2.8906

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5523 -108.0696 -131.4203 0.1843 -0.0008 -0.0003

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