GENERAL INFO

Title: 000266057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166150
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19N5O3S
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: -1555.15004608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5879 -4.6172 -1.0567 4.9957

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0427 -165.6778 -154.6291 -5.9725 1.8434 2.3154

JOB |

Energies

Energy Value Units
SCF Done: -1555.15007083 Eh
Zero-point correction 0.347957 Eh
Thermal correction to Energy 0.371529 Eh
Thermal correction to Enthalpy 0.372473 Eh
Thermal correction to Gibbs Free Energy 0.291644 Eh
Sum of electronic and zero-point Energies -1554.802113 Eh
Sum of electronic and thermal Energies -1554.778542 Eh
Sum of electronic and thermal Enthalpies -1554.777598 Eh
Sum of electronic and thermal Free Energies -1554.858427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5550 4.6501 0.9570 4.9957

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8256 -164.8986 -154.6143 5.4076 -2.3019 2.7944

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