GENERAL INFO

Title: 000278065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177244
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H13NS
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: -1107.41476366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3949 -0.4650 -0.0001 2.4397

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3366 -104.5865 -124.0523 11.1619 -0.0001 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1107.41475917 Eh
Zero-point correction 0.247288 Eh
Thermal correction to Energy 0.262591 Eh
Thermal correction to Enthalpy 0.263536 Eh
Thermal correction to Gibbs Free Energy 0.205322 Eh
Sum of electronic and zero-point Energies -1107.167472 Eh
Sum of electronic and thermal Energies -1107.152168 Eh
Sum of electronic and thermal Enthalpies -1107.151224 Eh
Sum of electronic and thermal Free Energies -1107.209437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4142 0.3505 0.0001 2.4396

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8093 -103.6443 -124.0515 -10.9569 0.0000 0.0001

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