GENERAL INFO

Title: 000002173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 N 3 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1482.34766891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.0847 4.4298 1.2793 12.9344

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.9267 -188.7270 -161.1135 37.0819 -10.4773 3.4429

JOB |

Energies

Energy Value Units
SCF Done: -1482.34762184 Eh
Zero-point correction 0.320365 Eh
Thermal correction to Energy 0.343761 Eh
Thermal correction to Enthalpy 0.344705 Eh
Thermal correction to Gibbs Free Energy 0.264654 Eh
Sum of electronic and zero-point Energies -1482.027257 Eh
Sum of electronic and thermal Energies -1482.003861 Eh
Sum of electronic and thermal Enthalpies -1482.002917 Eh
Sum of electronic and thermal Free Energies -1482.082968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.4513 -4.6983 0.4730 12.3867

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.2218 -185.0252 -165.6369 -34.7600 19.4377 9.3141

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