GENERAL INFO

Title: 000005083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4015
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 23 N 5 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: -1786.88440882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6326 0.7148 -1.8660 8.8609

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.2226 -186.7600 -194.1590 -9.3730 -8.7020 -3.7138

JOB |

Energies

Energy Value Units
SCF Done: -1786.88439990 Eh
Zero-point correction 0.433408 Eh
Thermal correction to Energy 0.463259 Eh
Thermal correction to Enthalpy 0.464203 Eh
Thermal correction to Gibbs Free Energy 0.370865 Eh
Sum of electronic and zero-point Energies -1786.450991 Eh
Sum of electronic and thermal Energies -1786.421141 Eh
Sum of electronic and thermal Enthalpies -1786.420197 Eh
Sum of electronic and thermal Free Energies -1786.513535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8478 6.6540 0.2495 8.8620

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.0852 -183.0487 -192.3550 -1.4768 -8.8872 -8.6202

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