GENERAL INFO

Title: 000297979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188818
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H15N3O2S
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: -1406.14960624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.1139 -0.7588 1.3042 11.2159

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.2772 -131.8875 -142.6967 4.8514 12.2284 -3.8604

JOB |

Energies

Energy Value Units
SCF Done: -1406.14961681 Eh
Zero-point correction 0.290624 Eh
Thermal correction to Energy 0.311639 Eh
Thermal correction to Enthalpy 0.312583 Eh
Thermal correction to Gibbs Free Energy 0.236007 Eh
Sum of electronic and zero-point Energies -1405.858993 Eh
Sum of electronic and thermal Energies -1405.837978 Eh
Sum of electronic and thermal Enthalpies -1405.837034 Eh
Sum of electronic and thermal Free Energies -1405.913610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.0346 1.3318 1.4980 11.2152

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.8298 -131.1628 -143.7456 0.7180 -12.7372 2.2882

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