GENERAL INFO

Title: 000112587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87999
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 25 N 2 O 3 S 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2096.74702907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5540 2.4608 -4.4919 9.1266

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.8994 -160.3162 -211.1761 -4.9995 8.6144 26.5206

JOB |

Energies

Energy Value Units
SCF Done: -2096.74691234 Eh
Zero-point correction 0.443260 Eh
Thermal correction to Energy 0.474435 Eh
Thermal correction to Enthalpy 0.475379 Eh
Thermal correction to Gibbs Free Energy 0.375274 Eh
Sum of electronic and zero-point Energies -2096.303653 Eh
Sum of electronic and thermal Energies -2096.272478 Eh
Sum of electronic and thermal Enthalpies -2096.271534 Eh
Sum of electronic and thermal Free Energies -2096.371638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6613 -2.6482 -4.4211 10.0786

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.1552 -157.2305 -211.2058 -15.6164 -10.5912 -24.7293

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