GENERAL INFO

Title: 000060891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45246
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 N 7 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: -1778.85413816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6558 1.6487 -1.3230 3.3944

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0727 -175.5779 -185.0817 16.6936 12.4799 -10.7220

JOB |

Energies

Energy Value Units
SCF Done: -1778.85413033 Eh
Zero-point correction 0.385762 Eh
Thermal correction to Energy 0.414481 Eh
Thermal correction to Enthalpy 0.415425 Eh
Thermal correction to Gibbs Free Energy 0.324283 Eh
Sum of electronic and zero-point Energies -1778.468368 Eh
Sum of electronic and thermal Energies -1778.439649 Eh
Sum of electronic and thermal Enthalpies -1778.438705 Eh
Sum of electronic and thermal Free Energies -1778.529847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6032 1.5743 -1.5061 3.3946

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7027 -176.9717 -183.1133 19.2374 10.0242 -11.3198

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