GENERAL INFO

Title: 000100420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81582
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: -1444.19377958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5315 4.0111 -1.5235 4.9818

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.5233 -142.2484 -148.7505 -18.9248 -3.1220 -4.8934

JOB |

Energies

Energy Value Units
SCF Done: -1444.19379534 Eh
Zero-point correction 0.296904 Eh
Thermal correction to Energy 0.318422 Eh
Thermal correction to Enthalpy 0.319366 Eh
Thermal correction to Gibbs Free Energy 0.244789 Eh
Sum of electronic and zero-point Energies -1443.896892 Eh
Sum of electronic and thermal Energies -1443.875373 Eh
Sum of electronic and thermal Enthalpies -1443.874429 Eh
Sum of electronic and thermal Free Energies -1443.949007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1328 -3.8163 0.6658 4.9822

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.6895 -136.0822 -150.2029 10.2735 7.2255 -1.5465

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