GENERAL INFO

Title: 000168007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103202
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 N 3 O 9 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: -1705.23349497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7039 -0.7850 -0.7240 2.9071

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8132 -148.9600 -152.6086 22.4074 -8.3409 4.4637

JOB |

Energies

Energy Value Units
SCF Done: -1705.23350027 Eh
Zero-point correction 0.305762 Eh
Thermal correction to Energy 0.333731 Eh
Thermal correction to Enthalpy 0.334675 Eh
Thermal correction to Gibbs Free Energy 0.239769 Eh
Sum of electronic and zero-point Energies -1704.927739 Eh
Sum of electronic and thermal Energies -1704.899769 Eh
Sum of electronic and thermal Enthalpies -1704.898825 Eh
Sum of electronic and thermal Free Energies -1704.993731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6540 -1.0291 -0.5907 2.9071

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1854 -152.8938 -153.4539 22.1629 -7.8715 6.2482

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