GENERAL INFO

Title: 000291547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181910
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H25N3O4S2
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: -2264.65168692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.4231 1.2688 -2.0683 10.7018

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.6735 -194.8058 -224.2554 -35.4310 8.1510 10.1568

JOB |

Energies

Energy Value Units
SCF Done: -2264.65159219 Eh
Zero-point correction 0.451729 Eh
Thermal correction to Energy 0.486580 Eh
Thermal correction to Enthalpy 0.487524 Eh
Thermal correction to Gibbs Free Energy 0.378988 Eh
Sum of electronic and zero-point Energies -2264.199864 Eh
Sum of electronic and thermal Energies -2264.165012 Eh
Sum of electronic and thermal Enthalpies -2264.164068 Eh
Sum of electronic and thermal Free Energies -2264.272604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0211 -5.5047 1.6933 10.7028

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.1159 -163.0981 -220.4268 7.1247 10.7098 -8.5151

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