GENERAL INFO

Title: 000178423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104624
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 15 N 3 O 2 S 1
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: -1406.29513327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3225 0.1262 -4.2701 4.2842

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0232 -140.2136 -143.9849 0.9587 -8.0754 3.3572

JOB |

Energies

Energy Value Units
SCF Done: -1406.29514463 Eh
Zero-point correction 0.292280 Eh
Thermal correction to Energy 0.313086 Eh
Thermal correction to Enthalpy 0.314030 Eh
Thermal correction to Gibbs Free Energy 0.239057 Eh
Sum of electronic and zero-point Energies -1406.002865 Eh
Sum of electronic and thermal Energies -1405.982059 Eh
Sum of electronic and thermal Enthalpies -1405.981115 Eh
Sum of electronic and thermal Free Energies -1406.056088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0039 0.2005 -4.2795 4.2842

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9423 -140.3455 -146.0275 -0.5436 -6.0366 3.8721

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