GENERAL INFO

Title: 000271936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171689
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H17N5O5S
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: -1742.05032090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5227 -0.1740 -0.1906 4.5301

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.5794 -146.7359 -175.3178 -21.2373 -9.5595 -3.8226

JOB |

Energies

Energy Value Units
SCF Done: -1742.05028186 Eh
Zero-point correction 0.330401 Eh
Thermal correction to Energy 0.358670 Eh
Thermal correction to Enthalpy 0.359614 Eh
Thermal correction to Gibbs Free Energy 0.265801 Eh
Sum of electronic and zero-point Energies -1741.719880 Eh
Sum of electronic and thermal Energies -1741.691612 Eh
Sum of electronic and thermal Enthalpies -1741.690668 Eh
Sum of electronic and thermal Free Energies -1741.784481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4428 -0.8156 0.3495 4.5305

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.2640 -156.4184 -175.1071 26.7247 11.7440 -1.8710

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