GENERAL INFO

Title: 000088223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56653
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 N 2 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: -1313.70395045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9003 3.4536 -4.0656 5.4100

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6938 -116.3693 -125.5603 11.9169 -12.9814 0.1223

JOB |

Energies

Energy Value Units
SCF Done: -1313.70389328 Eh
Zero-point correction 0.311511 Eh
Thermal correction to Energy 0.334661 Eh
Thermal correction to Enthalpy 0.335605 Eh
Thermal correction to Gibbs Free Energy 0.255982 Eh
Sum of electronic and zero-point Energies -1313.392382 Eh
Sum of electronic and thermal Energies -1313.369232 Eh
Sum of electronic and thermal Enthalpies -1313.368288 Eh
Sum of electronic and thermal Free Energies -1313.447912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5665 3.4164 -4.1567 5.4103

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3993 -116.9310 -125.9639 10.2836 -12.7374 0.3640

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