GENERAL INFO

Title: 000294068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190292
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H18N4O8S
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: -1951.57448349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2971 2.7100 -4.9550 6.0969

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.6882 -201.5724 -194.7079 11.6107 12.3041 5.0194

JOB |

Energies

Energy Value Units
SCF Done: -1951.57439090 Eh
Zero-point correction 0.359077 Eh
Thermal correction to Energy 0.390069 Eh
Thermal correction to Enthalpy 0.391013 Eh
Thermal correction to Gibbs Free Energy 0.289645 Eh
Sum of electronic and zero-point Energies -1951.215314 Eh
Sum of electronic and thermal Energies -1951.184322 Eh
Sum of electronic and thermal Enthalpies -1951.183378 Eh
Sum of electronic and thermal Free Energies -1951.284746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6410 1.9177 -5.1501 6.0972

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.9915 -196.0658 -195.9221 17.3675 9.2909 6.9646

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