GENERAL INFO

Title: 000002640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2397.34283470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.7476 5.3708 1.9860 18.6485

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0644 -188.9308 -160.9228 0.9956 31.8300 11.0732

JOB |

Energies

Energy Value Units
SCF Done: -2397.34294259 Eh
Zero-point correction 0.374698 Eh
Thermal correction to Energy 0.407081 Eh
Thermal correction to Enthalpy 0.408025 Eh
Thermal correction to Gibbs Free Energy 0.306125 Eh
Sum of electronic and zero-point Energies -2396.968245 Eh
Sum of electronic and thermal Energies -2396.935861 Eh
Sum of electronic and thermal Enthalpies -2396.934917 Eh
Sum of electronic and thermal Free Energies -2397.036818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.1502 4.8619 3.6622 20.0943

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1193 -164.2699 -192.8517 -22.3531 8.5068 -0.5665

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