GENERAL INFO

Title: 000063151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43959
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 N 4 O 1 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: -1386.44123090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4482 -1.3392 0.6040 2.0629

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4772 -121.7731 -141.4632 -11.0611 -10.7183 -6.6625

JOB |

Energies

Energy Value Units
SCF Done: -1386.44130629 Eh
Zero-point correction 0.305803 Eh
Thermal correction to Energy 0.326357 Eh
Thermal correction to Enthalpy 0.327302 Eh
Thermal correction to Gibbs Free Energy 0.253336 Eh
Sum of electronic and zero-point Energies -1386.135503 Eh
Sum of electronic and thermal Energies -1386.114949 Eh
Sum of electronic and thermal Enthalpies -1386.114005 Eh
Sum of electronic and thermal Free Energies -1386.187971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2161 2.0141 0.3898 2.0628

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2450 -138.0972 -140.1352 24.1774 9.0115 -4.3450

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