GENERAL INFO

Title: 000110523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88985
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 20 N 4 O 9 S 1
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: -2103.99835165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4308 -1.8817 -0.4849 6.7179

Quadrupole moment

XX YY ZZ XY XZ YZ
-264.9935 -209.4410 -214.1142 11.2761 11.0711 10.2629

JOB |

Energies

Energy Value Units
SCF Done: -2103.99838258 Eh
Zero-point correction 0.392090 Eh
Thermal correction to Energy 0.427380 Eh
Thermal correction to Enthalpy 0.428324 Eh
Thermal correction to Gibbs Free Energy 0.319848 Eh
Sum of electronic and zero-point Energies -2103.606292 Eh
Sum of electronic and thermal Energies -2103.571003 Eh
Sum of electronic and thermal Enthalpies -2103.570059 Eh
Sum of electronic and thermal Free Energies -2103.678534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5010 1.6945 -0.0303 6.7183

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.9009 -207.3580 -217.7313 15.6070 -10.5725 -8.3318

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