GENERAL INFO

Title: 000038884
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24671
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 24 N 4 O 3 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: -1351.06694204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7824 1.5468 0.6414 2.4456

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9950 -127.9336 -138.4982 -12.2717 3.1522 -0.5319

JOB |

Energies

Energy Value Units
SCF Done: -1351.06685316 Eh
Zero-point correction 0.365007 Eh
Thermal correction to Energy 0.390431 Eh
Thermal correction to Enthalpy 0.391375 Eh
Thermal correction to Gibbs Free Energy 0.308909 Eh
Sum of electronic and zero-point Energies -1350.701846 Eh
Sum of electronic and thermal Energies -1350.676422 Eh
Sum of electronic and thermal Enthalpies -1350.675478 Eh
Sum of electronic and thermal Free Energies -1350.757945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3497 -0.2894 -0.6145 2.4459

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6399 -114.0731 -138.2462 7.5505 -2.7105 -3.3014

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