GENERAL INFO

Title: 000002675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 N 5 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: -2213.17459940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4397 -1.3730 -5.6108 6.2704

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0047 -174.0248 -192.9976 2.4332 -15.6431 6.7354

JOB |

Energies

Energy Value Units
SCF Done: -2213.17462513 Eh
Zero-point correction 0.306893 Eh
Thermal correction to Energy 0.337359 Eh
Thermal correction to Enthalpy 0.338303 Eh
Thermal correction to Gibbs Free Energy 0.239021 Eh
Sum of electronic and zero-point Energies -2212.867732 Eh
Sum of electronic and thermal Energies -2212.837267 Eh
Sum of electronic and thermal Enthalpies -2212.836322 Eh
Sum of electronic and thermal Free Energies -2212.935604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0884 3.3522 -4.8703 6.2704

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2833 -169.6812 -194.1784 1.2156 17.3343 0.5080

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