GENERAL INFO

Title: 000285508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11N3O2S
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: -1251.63750662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6034 0.0364 1.1986 1.3424

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1109 -166.8692 -107.0041 -1.2735 1.3357 5.2010

JOB |

Energies

Energy Value Units
SCF Done: -1251.63747241 Eh
Zero-point correction 0.223575 Eh
Thermal correction to Energy 0.241100 Eh
Thermal correction to Enthalpy 0.242045 Eh
Thermal correction to Gibbs Free Energy 0.177787 Eh
Sum of electronic and zero-point Energies -1251.413897 Eh
Sum of electronic and thermal Energies -1251.396372 Eh
Sum of electronic and thermal Enthalpies -1251.395428 Eh
Sum of electronic and thermal Free Energies -1251.459685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6165 0.0338 -1.1920 1.3424

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3523 -166.7532 -107.0996 -0.0638 1.2454 -6.0562

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