GENERAL INFO

Title: 000148802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79980
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 20 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: -1730.21525412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9115 6.9668 -3.3619 8.2653

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.0271 -176.0967 -174.3803 -40.6876 30.4148 4.2245

JOB |

Energies

Energy Value Units
SCF Done: -1730.21538389 Eh
Zero-point correction 0.392434 Eh
Thermal correction to Energy 0.420074 Eh
Thermal correction to Enthalpy 0.421018 Eh
Thermal correction to Gibbs Free Energy 0.331245 Eh
Sum of electronic and zero-point Energies -1729.822950 Eh
Sum of electronic and thermal Energies -1729.795310 Eh
Sum of electronic and thermal Enthalpies -1729.794366 Eh
Sum of electronic and thermal Free Energies -1729.884139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4091 6.4698 3.8519 8.2654

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.1142 -167.9595 -177.3763 30.3195 34.2327 -1.8318

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