GENERAL INFO

Title: 000004343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1394
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 N 3 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: -1294.59750435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0733 -5.8979 -0.2855 7.1735

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9977 -123.8454 -127.1530 14.4745 1.1629 -5.1151

JOB |

Energies

Energy Value Units
SCF Done: -1294.59744633 Eh
Zero-point correction 0.331086 Eh
Thermal correction to Energy 0.353405 Eh
Thermal correction to Enthalpy 0.354349 Eh
Thermal correction to Gibbs Free Energy 0.276476 Eh
Sum of electronic and zero-point Energies -1294.266360 Eh
Sum of electronic and thermal Energies -1294.244042 Eh
Sum of electronic and thermal Enthalpies -1294.243098 Eh
Sum of electronic and thermal Free Energies -1294.320970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7977 5.3303 -0.1730 7.1736

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9462 -128.8469 -126.6633 -14.8521 0.2152 -6.0548

Report data Creative Commons License
This HTML file Creative Commons License