GENERAL INFO

Title: 000002631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/261
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2213.87184386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.7161 9.8711 6.1576 19.5538

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.9125 -239.8741 -195.3028 -23.1481 7.1547 6.3117

JOB |

Energies

Energy Value Units
SCF Done: -2213.87181906 Eh
Zero-point correction 0.316652 Eh
Thermal correction to Energy 0.348102 Eh
Thermal correction to Enthalpy 0.349046 Eh
Thermal correction to Gibbs Free Energy 0.246544 Eh
Sum of electronic and zero-point Energies -2213.555167 Eh
Sum of electronic and thermal Energies -2213.523717 Eh
Sum of electronic and thermal Enthalpies -2213.522773 Eh
Sum of electronic and thermal Free Energies -2213.625275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.6999 -7.0434 8.6042 20.9029

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.6058 -237.9715 -192.8743 -31.7439 2.8746 12.6059

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