GENERAL INFO

Title: 000091713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59081
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 22 N 6 O 7 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: -2500.36173866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7684 -8.4361 8.0972 13.5109

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8710 -226.1162 -230.9769 -29.0290 73.2947 12.8690

JOB |

Energies

Energy Value Units
SCF Done: -2500.36175042 Eh
Zero-point correction 0.424754 Eh
Thermal correction to Energy 0.461493 Eh
Thermal correction to Enthalpy 0.462437 Eh
Thermal correction to Gibbs Free Energy 0.348895 Eh
Sum of electronic and zero-point Energies -2499.936996 Eh
Sum of electronic and thermal Energies -2499.900258 Eh
Sum of electronic and thermal Enthalpies -2499.899314 Eh
Sum of electronic and thermal Free Energies -2500.012856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0913 -2.8885 -11.1328 13.5118

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2830 -219.3073 -242.5633 -49.9377 -58.5022 -8.7123

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