GENERAL INFO

Title: 000038125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25092
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 N 7 O 1 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: -1590.32707017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5402 -2.8554 0.7215 7.1727

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.1070 -185.9124 -161.6134 -38.1260 6.2727 -6.5066

JOB |

Energies

Energy Value Units
SCF Done: -1590.32703498 Eh
Zero-point correction 0.361243 Eh
Thermal correction to Energy 0.386192 Eh
Thermal correction to Enthalpy 0.387136 Eh
Thermal correction to Gibbs Free Energy 0.301329 Eh
Sum of electronic and zero-point Energies -1589.965792 Eh
Sum of electronic and thermal Energies -1589.940843 Eh
Sum of electronic and thermal Enthalpies -1589.939899 Eh
Sum of electronic and thermal Free Energies -1590.025706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6145 -4.3692 -0.9128 7.1725

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.6095 -161.1349 -165.2665 -38.2797 -4.7367 -4.8237

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