GENERAL INFO

Title: 000111287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88558
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 N 4 O 4 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: -1614.09364498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9131 1.2146 1.5119 5.2820

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8828 -207.6673 -156.0680 -11.2495 -4.5116 -6.4316

JOB |

Energies

Energy Value Units
SCF Done: -1614.09355296 Eh
Zero-point correction 0.359298 Eh
Thermal correction to Energy 0.385474 Eh
Thermal correction to Enthalpy 0.386418 Eh
Thermal correction to Gibbs Free Energy 0.300959 Eh
Sum of electronic and zero-point Energies -1613.734255 Eh
Sum of electronic and thermal Energies -1613.708079 Eh
Sum of electronic and thermal Enthalpies -1613.707135 Eh
Sum of electronic and thermal Free Energies -1613.792594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9951 0.5564 1.6257 5.2824

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0599 -201.7781 -159.4833 -16.0416 -7.6034 -14.0811

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