GENERAL INFO

Title: 000063856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40349
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 16 N 4 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: -1499.67208012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2198 -2.1657 0.6267 3.1639

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7601 -159.5069 -147.3140 9.6109 -3.7851 -1.3876

JOB |

Energies

Energy Value Units
SCF Done: -1499.67209549 Eh
Zero-point correction 0.315065 Eh
Thermal correction to Energy 0.337559 Eh
Thermal correction to Enthalpy 0.338503 Eh
Thermal correction to Gibbs Free Energy 0.259325 Eh
Sum of electronic and zero-point Energies -1499.357031 Eh
Sum of electronic and thermal Energies -1499.334537 Eh
Sum of electronic and thermal Enthalpies -1499.333593 Eh
Sum of electronic and thermal Free Energies -1499.412770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2982 -2.0643 -0.6864 3.1645

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5045 -158.3377 -146.6943 -9.2178 -4.9771 0.9134

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