GENERAL INFO

Title: 000014967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9044
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 N 3 O 5 S 2
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: -1841.80328935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5277 -3.8947 -3.9282 8.5563

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8318 -165.5887 -151.3881 4.9333 8.2879 -1.3852

JOB |

Energies

Energy Value Units
SCF Done: -1841.80321664 Eh
Zero-point correction 0.319070 Eh
Thermal correction to Energy 0.345067 Eh
Thermal correction to Enthalpy 0.346012 Eh
Thermal correction to Gibbs Free Energy 0.258723 Eh
Sum of electronic and zero-point Energies -1841.484147 Eh
Sum of electronic and thermal Energies -1841.458149 Eh
Sum of electronic and thermal Enthalpies -1841.457205 Eh
Sum of electronic and thermal Free Energies -1841.544494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8433 -5.0463 0.9586 8.5565

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.4576 -160.4485 -154.6917 -11.5526 5.4227 -5.7657

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