GENERAL INFO

Title: 000289702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183183
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11N3S
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: -1101.35371676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1449 2.2595 0.0005 2.5330

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3728 -95.4989 -119.7992 -3.6441 -0.0004 0.0039

JOB |

Energies

Energy Value Units
SCF Done: -1101.35372572 Eh
Zero-point correction 0.216481 Eh
Thermal correction to Energy 0.231296 Eh
Thermal correction to Enthalpy 0.232240 Eh
Thermal correction to Gibbs Free Energy 0.172587 Eh
Sum of electronic and zero-point Energies -1101.137245 Eh
Sum of electronic and thermal Energies -1101.122430 Eh
Sum of electronic and thermal Enthalpies -1101.121486 Eh
Sum of electronic and thermal Free Energies -1101.181139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0872 -2.2879 -0.0005 2.5330

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2145 -96.0111 -119.7994 4.0449 0.0006 0.0042

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