GENERAL INFO

Title: 000158507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97080
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 25 N 2 O 1 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: -1624.74187264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4129 2.8802 0.6389 7.9784

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1681 -121.7200 -183.4713 -11.6050 -1.0482 1.4432

JOB |

Energies

Energy Value Units
SCF Done: -1624.74184777 Eh
Zero-point correction 0.447672 Eh
Thermal correction to Energy 0.474767 Eh
Thermal correction to Enthalpy 0.475711 Eh
Thermal correction to Gibbs Free Energy 0.388251 Eh
Sum of electronic and zero-point Energies -1624.294176 Eh
Sum of electronic and thermal Energies -1624.267081 Eh
Sum of electronic and thermal Enthalpies -1624.266137 Eh
Sum of electronic and thermal Free Energies -1624.353597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6227 2.6720 -0.0242 8.0775

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3432 -122.1170 -183.5688 -10.8356 0.3141 0.5078

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