GENERAL INFO

Title: 000137405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71043
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 N 7 O 2 S 2
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: -1951.73596593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9858 -5.4732 -5.0962 9.5790

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.3723 -160.8743 -176.6948 -20.8086 -18.4309 3.5553

JOB |

Energies

Energy Value Units
SCF Done: -1951.73592230 Eh
Zero-point correction 0.391676 Eh
Thermal correction to Energy 0.420027 Eh
Thermal correction to Enthalpy 0.420971 Eh
Thermal correction to Gibbs Free Energy 0.326846 Eh
Sum of electronic and zero-point Energies -1951.344247 Eh
Sum of electronic and thermal Energies -1951.315895 Eh
Sum of electronic and thermal Enthalpies -1951.314951 Eh
Sum of electronic and thermal Free Energies -1951.409076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8355 8.2447 -0.6226 9.5783

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.3814 -163.6412 -173.6069 20.2895 4.8659 -7.9906

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