GENERAL INFO

Title: 000001083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1183
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 N 3 O 8 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: -1670.53933898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0729 1.3665 -1.6026 2.3636

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7576 -136.2004 -164.8832 18.7675 -13.9131 2.1719

JOB |

Energies

Energy Value Units
SCF Done: -1670.53930848 Eh
Zero-point correction 0.352790 Eh
Thermal correction to Energy 0.381147 Eh
Thermal correction to Enthalpy 0.382091 Eh
Thermal correction to Gibbs Free Energy 0.288307 Eh
Sum of electronic and zero-point Energies -1670.186518 Eh
Sum of electronic and thermal Energies -1670.158162 Eh
Sum of electronic and thermal Enthalpies -1670.157218 Eh
Sum of electronic and thermal Free Energies -1670.251001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3843 1.4189 -1.2847 2.3622

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5879 -149.2121 -161.9166 25.7263 -7.6172 9.4619

Report data Creative Commons License
This HTML file Creative Commons License