GENERAL INFO

Title: 000169686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102753
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 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: -1590.97401625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9065 7.2503 -0.9694 8.8080

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8844 -167.6179 -160.1289 3.5141 9.5569 -1.7885

JOB |

Energies

Energy Value Units
SCF Done: -1590.97399083 Eh
Zero-point correction 0.318363 Eh
Thermal correction to Energy 0.343678 Eh
Thermal correction to Enthalpy 0.344622 Eh
Thermal correction to Gibbs Free Energy 0.258069 Eh
Sum of electronic and zero-point Energies -1590.655628 Eh
Sum of electronic and thermal Energies -1590.630313 Eh
Sum of electronic and thermal Enthalpies -1590.629369 Eh
Sum of electronic and thermal Free Energies -1590.715922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7992 7.0566 -2.1805 8.8081

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.7783 -169.1991 -158.6665 6.4579 9.1618 -0.2063

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