GENERAL INFO

Title: 000043706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28163
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 N 4 O 6 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: -2045.68678312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6939 4.5301 -6.2244 10.2016

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0364 -183.9834 -160.9054 43.2607 -2.7989 -17.8816

JOB |

Energies

Energy Value Units
SCF Done: -2045.68677161 Eh
Zero-point correction 0.301182 Eh
Thermal correction to Energy 0.330392 Eh
Thermal correction to Enthalpy 0.331336 Eh
Thermal correction to Gibbs Free Energy 0.234815 Eh
Sum of electronic and zero-point Energies -2045.385590 Eh
Sum of electronic and thermal Energies -2045.356380 Eh
Sum of electronic and thermal Enthalpies -2045.355436 Eh
Sum of electronic and thermal Free Energies -2045.451957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1964 8.0241 1.1394 10.2019

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1373 -149.7146 -192.8889 14.4080 41.8317 -2.9005

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