GENERAL INFO

Title: 000132827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68697
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 N 6 O 4 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: -2159.62663659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1055 0.9088 2.7682 3.5947

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.9459 -180.8519 -192.8636 8.4035 -18.8441 -3.1645

JOB |

Energies

Energy Value Units
SCF Done: -2159.62650002 Eh
Zero-point correction 0.378800 Eh
Thermal correction to Energy 0.406886 Eh
Thermal correction to Enthalpy 0.407830 Eh
Thermal correction to Gibbs Free Energy 0.315137 Eh
Sum of electronic and zero-point Energies -2159.247700 Eh
Sum of electronic and thermal Energies -2159.219614 Eh
Sum of electronic and thermal Enthalpies -2159.218670 Eh
Sum of electronic and thermal Free Energies -2159.311363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3480 0.7935 -2.6037 3.5947

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.3719 -179.7564 -195.3794 -7.2144 -18.2283 4.4851

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