GENERAL INFO

Title: 000178427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104634
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: -1649.86276719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1950 5.7663 5.9721 8.3871

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9188 -184.0088 -165.5455 0.9519 -8.5542 -13.4905

JOB |

Energies

Energy Value Units
SCF Done: -1649.86272282 Eh
Zero-point correction 0.323911 Eh
Thermal correction to Energy 0.348056 Eh
Thermal correction to Enthalpy 0.349001 Eh
Thermal correction to Gibbs Free Energy 0.266619 Eh
Sum of electronic and zero-point Energies -1649.538812 Eh
Sum of electronic and thermal Energies -1649.514666 Eh
Sum of electronic and thermal Enthalpies -1649.513722 Eh
Sum of electronic and thermal Free Energies -1649.596104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3795 -6.3985 5.2452 8.3878

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4011 -185.9599 -162.7826 -1.9486 9.7753 10.4068

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