GENERAL INFO

Title: 000291498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181838
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H26N2O4S2
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: -2172.46568407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4776 8.6009 1.4443 8.8456

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.3162 -223.3546 -207.7592 3.9789 -12.0797 -7.5915

JOB |

Energies

Energy Value Units
SCF Done: -2172.46563565 Eh
Zero-point correction 0.451269 Eh
Thermal correction to Energy 0.483705 Eh
Thermal correction to Enthalpy 0.484649 Eh
Thermal correction to Gibbs Free Energy 0.384538 Eh
Sum of electronic and zero-point Energies -2172.014367 Eh
Sum of electronic and thermal Energies -2171.981931 Eh
Sum of electronic and thermal Enthalpies -2171.980987 Eh
Sum of electronic and thermal Free Energies -2172.081098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6180 8.6943 -0.2335 8.8466

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.9233 -222.8380 -205.3207 -2.6292 -13.3620 4.8793

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