GENERAL INFO

Title: 000178428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104628
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 16 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: -1649.86371489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5466 4.7318 3.5455 7.4587

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.6031 -183.8977 -162.2590 -20.2638 0.1830 -3.2367

JOB |

Energies

Energy Value Units
SCF Done: -1649.86370049 Eh
Zero-point correction 0.323969 Eh
Thermal correction to Energy 0.348137 Eh
Thermal correction to Enthalpy 0.349081 Eh
Thermal correction to Gibbs Free Energy 0.266332 Eh
Sum of electronic and zero-point Energies -1649.539731 Eh
Sum of electronic and thermal Energies -1649.515563 Eh
Sum of electronic and thermal Enthalpies -1649.514619 Eh
Sum of electronic and thermal Free Energies -1649.597368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5079 4.8970 3.3663 7.4588

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7622 -183.7648 -162.2259 -20.1233 0.3726 -2.0363

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