GENERAL INFO

Title: 000124126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91052
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 N 5 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: -1630.51567793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7931 -5.0556 -1.0589 7.0465

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.0924 -140.0190 -159.0446 -13.4994 -4.0021 -0.6733

JOB |

Energies

Energy Value Units
SCF Done: -1630.51560362 Eh
Zero-point correction 0.365255 Eh
Thermal correction to Energy 0.390764 Eh
Thermal correction to Enthalpy 0.391708 Eh
Thermal correction to Gibbs Free Energy 0.305154 Eh
Sum of electronic and zero-point Energies -1630.150349 Eh
Sum of electronic and thermal Energies -1630.124840 Eh
Sum of electronic and thermal Enthalpies -1630.123896 Eh
Sum of electronic and thermal Free Energies -1630.210449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1298 5.2647 2.2085 7.0463

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.0161 -139.0344 -158.2659 4.0093 4.9097 4.0921

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