GENERAL INFO

Title: 000192729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114497
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 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: -1631.57696786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8804 0.6609 -2.0095 5.3191

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5932 -157.1324 -156.6355 -17.9365 -4.4541 15.5454

JOB |

Energies

Energy Value Units
SCF Done: -1631.57690479 Eh
Zero-point correction 0.382954 Eh
Thermal correction to Energy 0.411304 Eh
Thermal correction to Enthalpy 0.412248 Eh
Thermal correction to Gibbs Free Energy 0.318813 Eh
Sum of electronic and zero-point Energies -1631.193951 Eh
Sum of electronic and thermal Energies -1631.165601 Eh
Sum of electronic and thermal Enthalpies -1631.164657 Eh
Sum of electronic and thermal Free Energies -1631.258092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7788 -3.1913 1.9551 5.3185

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7393 -168.5454 -160.1390 -5.3679 -13.4254 -8.0539

Report data Creative Commons License
This HTML file Creative Commons License