GENERAL INFO

Title: 000240290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152591
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H19N5O5S
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: -1743.47668406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7851 3.1511 -4.5474 7.3147

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8684 -177.5853 -175.0963 11.9435 28.3279 -0.6380

JOB |

Energies

Energy Value Units
SCF Done: -1743.47671018 Eh
Zero-point correction 0.360785 Eh
Thermal correction to Energy 0.387555 Eh
Thermal correction to Enthalpy 0.388499 Eh
Thermal correction to Gibbs Free Energy 0.300716 Eh
Sum of electronic and zero-point Energies -1743.115925 Eh
Sum of electronic and thermal Energies -1743.089155 Eh
Sum of electronic and thermal Enthalpies -1743.088211 Eh
Sum of electronic and thermal Free Energies -1743.175995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6076 -0.5974 4.6579 7.3143

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.4221 -183.8155 -168.1591 -17.8553 -23.8993 -1.1593

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