GENERAL INFO

Title: 000119450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92977
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: -1670.53933900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0731 1.3669 -1.6024 2.3639

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7562 -136.2006 -164.8843 18.7680 -13.9149 2.1732

JOB |

Energies

Energy Value Units
SCF Done: -1670.53930853 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 0.288306 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 -1670.251002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3846 1.4192 -1.2845 2.3625

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5868 -149.2115 -161.9183 25.7260 -7.6204 9.4625

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