GENERAL INFO

Title: 000157272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95098
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 23 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1500.67201778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-20.1999 -4.6519 0.5857 20.7369

Quadrupole moment

XX YY ZZ XY XZ YZ
24.7096 -135.7262 -127.6041 27.8545 -4.5006 15.6484

JOB |

Energies

Energy Value Units
SCF Done: -1500.67192297 Eh
Zero-point correction 0.370190 Eh
Thermal correction to Energy 0.396517 Eh
Thermal correction to Enthalpy 0.397461 Eh
Thermal correction to Gibbs Free Energy 0.308238 Eh
Sum of electronic and zero-point Energies -1500.301733 Eh
Sum of electronic and thermal Energies -1500.275406 Eh
Sum of electronic and thermal Enthalpies -1500.274462 Eh
Sum of electronic and thermal Free Energies -1500.363685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-20.8958 -2.9092 0.9884 21.1205

Quadrupole moment

XX YY ZZ XY XZ YZ
31.2395 -131.4214 -135.1084 16.9498 -6.4173 16.9440

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