GENERAL INFO

Title: 000065870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39899
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 24 N 2 O 4 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: -1773.64053191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6491 3.8047 -0.1963 4.6402

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0810 -184.2222 -193.0706 4.8710 -7.4721 -5.2896

JOB |

Energies

Energy Value Units
SCF Done: -1773.64053164 Eh
Zero-point correction 0.433584 Eh
Thermal correction to Energy 0.464374 Eh
Thermal correction to Enthalpy 0.465318 Eh
Thermal correction to Gibbs Free Energy 0.366932 Eh
Sum of electronic and zero-point Energies -1773.206947 Eh
Sum of electronic and thermal Energies -1773.176157 Eh
Sum of electronic and thermal Enthalpies -1773.175213 Eh
Sum of electronic and thermal Free Energies -1773.273599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5078 3.8947 0.2661 4.6399

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2591 -183.4873 -192.3465 -5.8534 -9.4829 6.1290

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