GENERAL INFO

Title: 000104135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109213
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 N 5 O 4 S 1
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: -1706.26040131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.0600 -1.0261 -1.6688 12.2181

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.2390 -185.8861 -175.7934 -16.2705 1.4438 -1.9093

JOB |

Energies

Energy Value Units
SCF Done: -1706.26039390 Eh
Zero-point correction 0.357953 Eh
Thermal correction to Energy 0.385659 Eh
Thermal correction to Enthalpy 0.386603 Eh
Thermal correction to Gibbs Free Energy 0.291823 Eh
Sum of electronic and zero-point Energies -1705.902441 Eh
Sum of electronic and thermal Energies -1705.874735 Eh
Sum of electronic and thermal Enthalpies -1705.873791 Eh
Sum of electronic and thermal Free Energies -1705.968570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.1923 -0.5915 0.5382 12.2185

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.2614 -180.2266 -179.0205 12.9418 12.5513 -3.4792

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