GENERAL INFO

Title: 000002639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109436
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 17 N 9 O 5 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: -2396.92254068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6630 9.2493 8.7691 13.9469

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4279 -244.0758 -218.5788 -32.2403 33.9797 -13.1058

JOB |

Energies

Energy Value Units
SCF Done: -2396.92251766 Eh
Zero-point correction 0.360643 Eh
Thermal correction to Energy 0.393203 Eh
Thermal correction to Enthalpy 0.394148 Eh
Thermal correction to Gibbs Free Energy 0.290743 Eh
Sum of electronic and zero-point Energies -2396.561875 Eh
Sum of electronic and thermal Energies -2396.529314 Eh
Sum of electronic and thermal Enthalpies -2396.528370 Eh
Sum of electronic and thermal Free Energies -2396.631774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4123 4.5441 12.4256 13.9468

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1984 -218.8052 -235.4972 -60.2279 -0.5825 -15.1129

Report data Creative Commons License
This HTML file Creative Commons License