GENERAL INFO

Title: 000278675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176904
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H25N3O5S
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: -1903.98249385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5066 5.3685 0.7664 5.4465

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.5033 -210.9145 -212.2440 10.3289 0.8036 -0.9390

JOB |

Energies

Energy Value Units
SCF Done: -1903.98251840 Eh
Zero-point correction 0.457248 Eh
Thermal correction to Energy 0.488304 Eh
Thermal correction to Enthalpy 0.489248 Eh
Thermal correction to Gibbs Free Energy 0.394581 Eh
Sum of electronic and zero-point Energies -1903.525270 Eh
Sum of electronic and thermal Energies -1903.494215 Eh
Sum of electronic and thermal Enthalpies -1903.493270 Eh
Sum of electronic and thermal Free Energies -1903.587938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3099 5.4298 -0.3006 5.4469

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.4623 -209.6398 -212.0512 -10.0847 0.2758 0.7293

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