GENERAL INFO

Title: 000177315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105129
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 N 5 O 6 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: -2217.86627392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5029 -8.6921 7.8962 11.7539

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6620 -196.5448 -202.7131 -82.2292 13.6876 -7.9224

JOB |

Energies

Energy Value Units
SCF Done: -2217.86628760 Eh
Zero-point correction 0.387679 Eh
Thermal correction to Energy 0.419317 Eh
Thermal correction to Enthalpy 0.420261 Eh
Thermal correction to Gibbs Free Energy 0.317038 Eh
Sum of electronic and zero-point Energies -2217.478609 Eh
Sum of electronic and thermal Energies -2217.446971 Eh
Sum of electronic and thermal Enthalpies -2217.446026 Eh
Sum of electronic and thermal Free Energies -2217.549249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4354 9.1881 7.3173 11.7539

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4008 -192.3381 -205.2184 -83.7449 -6.9827 5.8455

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