GENERAL INFO

Title: 000158842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96908
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 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: -1707.52858402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9039 1.1438 1.6233 7.1838

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9818 -180.9574 -167.6359 3.8811 11.5744 0.7634

JOB |

Energies

Energy Value Units
SCF Done: -1707.52851077 Eh
Zero-point correction 0.382860 Eh
Thermal correction to Energy 0.410919 Eh
Thermal correction to Enthalpy 0.411863 Eh
Thermal correction to Gibbs Free Energy 0.317206 Eh
Sum of electronic and zero-point Energies -1707.145651 Eh
Sum of electronic and thermal Energies -1707.117592 Eh
Sum of electronic and thermal Enthalpies -1707.116648 Eh
Sum of electronic and thermal Free Energies -1707.211305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8389 1.4924 -1.6160 7.1840

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4963 -179.8704 -167.6025 -6.3357 10.7861 -3.3511

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