GENERAL INFO

Title: 000153758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98073
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1444.19784191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3250 -1.7242 3.3257 3.7601

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9687 -127.1788 -158.8228 -9.9922 13.1000 10.5639

JOB |

Energies

Energy Value Units
SCF Done: -1444.19781028 Eh
Zero-point correction 0.297185 Eh
Thermal correction to Energy 0.318278 Eh
Thermal correction to Enthalpy 0.319222 Eh
Thermal correction to Gibbs Free Energy 0.246425 Eh
Sum of electronic and zero-point Energies -1443.900626 Eh
Sum of electronic and thermal Energies -1443.879533 Eh
Sum of electronic and thermal Enthalpies -1443.878588 Eh
Sum of electronic and thermal Free Energies -1443.951386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1829 0.5256 3.7188 3.7602

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0462 -125.9327 -159.7781 -9.3915 -14.4635 -0.5166

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