GENERAL INFO

Title: 000100442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81580
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 N 4 O 5 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: -1768.93760858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8414 -6.8584 -1.9442 7.3627

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8592 -184.1354 -185.9315 -11.8541 -12.2724 2.3911

JOB |

Energies

Energy Value Units
SCF Done: -1768.93757794 Eh
Zero-point correction 0.441171 Eh
Thermal correction to Energy 0.471211 Eh
Thermal correction to Enthalpy 0.472155 Eh
Thermal correction to Gibbs Free Energy 0.375770 Eh
Sum of electronic and zero-point Energies -1768.496407 Eh
Sum of electronic and thermal Energies -1768.466367 Eh
Sum of electronic and thermal Enthalpies -1768.465423 Eh
Sum of electronic and thermal Free Energies -1768.561808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2996 6.9135 2.1730 7.3625

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1221 -185.0956 -187.0320 9.2807 11.5098 0.9257

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