GENERAL INFO

Title: 000239946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153606
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H23N5O7S
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: -1895.99965879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5707 -1.4972 2.4951 9.0512

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.8774 -186.7954 -197.5505 -39.8626 -34.4015 -0.0201

JOB |

Energies

Energy Value Units
SCF Done: -1895.99963812 Eh
Zero-point correction 0.410269 Eh
Thermal correction to Energy 0.441203 Eh
Thermal correction to Enthalpy 0.442147 Eh
Thermal correction to Gibbs Free Energy 0.344977 Eh
Sum of electronic and zero-point Energies -1895.589369 Eh
Sum of electronic and thermal Energies -1895.558435 Eh
Sum of electronic and thermal Enthalpies -1895.557491 Eh
Sum of electronic and thermal Free Energies -1895.654661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6583 1.4199 2.2226 9.0511

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.8768 -186.3235 -199.9942 -40.0547 32.9120 1.4374

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