GENERAL INFO

Title: 000280336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176731
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19N5O5S
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: -1705.37388006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8331 -0.7939 3.0020 3.6059

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9370 -176.4584 -170.9754 -6.8171 -21.3514 3.9982

JOB |

Energies

Energy Value Units
SCF Done: -1705.37379498 Eh
Zero-point correction 0.353844 Eh
Thermal correction to Energy 0.378738 Eh
Thermal correction to Enthalpy 0.379682 Eh
Thermal correction to Gibbs Free Energy 0.297287 Eh
Sum of electronic and zero-point Energies -1705.019951 Eh
Sum of electronic and thermal Energies -1704.995057 Eh
Sum of electronic and thermal Enthalpies -1704.994113 Eh
Sum of electronic and thermal Free Energies -1705.076508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8447 1.6983 -2.5916 3.6060

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.4316 -178.1222 -169.0562 -0.4640 22.0559 0.9836

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