GENERAL INFO

Title: 000040676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27991
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 22 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: -1730.46764163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6846 -1.0364 3.3281 8.4382

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.7381 -184.0218 -183.4120 -1.5251 -12.1081 -5.4078

JOB |

Energies

Energy Value Units
SCF Done: -1730.46762525 Eh
Zero-point correction 0.404971 Eh
Thermal correction to Energy 0.434516 Eh
Thermal correction to Enthalpy 0.435460 Eh
Thermal correction to Gibbs Free Energy 0.340535 Eh
Sum of electronic and zero-point Energies -1730.062655 Eh
Sum of electronic and thermal Energies -1730.033109 Eh
Sum of electronic and thermal Enthalpies -1730.032165 Eh
Sum of electronic and thermal Free Energies -1730.127090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6659 0.7221 -3.4512 8.4379

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.2752 -187.0284 -183.1798 8.2931 -10.1595 6.9156

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