GENERAL INFO

Title: 000276216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172805
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H21NO2S
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: -1604.97574424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6818 2.5390 -0.8172 3.1532

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.6606 -166.6865 -170.3990 -9.3009 8.1563 4.9581

JOB |

Energies

Energy Value Units
SCF Done: -1604.97568451 Eh
Zero-point correction 0.396184 Eh
Thermal correction to Energy 0.422025 Eh
Thermal correction to Enthalpy 0.422969 Eh
Thermal correction to Gibbs Free Energy 0.337365 Eh
Sum of electronic and zero-point Energies -1604.579500 Eh
Sum of electronic and thermal Energies -1604.553659 Eh
Sum of electronic and thermal Enthalpies -1604.552715 Eh
Sum of electronic and thermal Free Energies -1604.638320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6904 2.4221 -1.1023 3.1526

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.5167 -165.2010 -173.1430 -6.9346 9.7377 5.5150

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