GENERAL INFO

Title: 000150096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100160
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 18 N 4 O 3 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: -1651.95783406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2189 -5.3813 -6.8157 9.2614

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.7195 -155.6547 -174.4031 -2.7496 32.9534 -5.3812

JOB |

Energies

Energy Value Units
SCF Done: -1651.95783032 Eh
Zero-point correction 0.349388 Eh
Thermal correction to Energy 0.375051 Eh
Thermal correction to Enthalpy 0.375995 Eh
Thermal correction to Gibbs Free Energy 0.291889 Eh
Sum of electronic and zero-point Energies -1651.608442 Eh
Sum of electronic and thermal Energies -1651.582780 Eh
Sum of electronic and thermal Enthalpies -1651.581835 Eh
Sum of electronic and thermal Free Energies -1651.665942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1061 -6.9266 6.0475 9.2614

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.8001 -162.7698 -177.1552 21.4520 32.7054 -6.5323

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