GENERAL INFO

Title: 000111560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88428
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 25 N 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1549.61307271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4523 0.0485 -0.3241 5.4622

Quadrupole moment

XX YY ZZ XY XZ YZ
5.0901 -170.9890 -156.0249 -7.9836 -3.4090 26.6892

JOB |

Energies

Energy Value Units
SCF Done: -1549.61301892 Eh
Zero-point correction 0.446555 Eh
Thermal correction to Energy 0.472715 Eh
Thermal correction to Enthalpy 0.473659 Eh
Thermal correction to Gibbs Free Energy 0.388351 Eh
Sum of electronic and zero-point Energies -1549.166464 Eh
Sum of electronic and thermal Energies -1549.140304 Eh
Sum of electronic and thermal Enthalpies -1549.139360 Eh
Sum of electronic and thermal Free Energies -1549.224668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5139 -0.0436 -0.3863 5.5276

Quadrupole moment

XX YY ZZ XY XZ YZ
4.2134 -134.6797 -191.3068 14.3339 0.4423 0.7105

Report data Creative Commons License
This HTML file Creative Commons License