GENERAL INFO

Title: 000193028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114313
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 N 3 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: -1063.32999438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7548 1.5659 0.0001 3.1687

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3392 -98.4713 -102.7682 -7.3559 0.0020 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1063.32999342 Eh
Zero-point correction 0.212343 Eh
Thermal correction to Energy 0.225540 Eh
Thermal correction to Enthalpy 0.226484 Eh
Thermal correction to Gibbs Free Energy 0.170368 Eh
Sum of electronic and zero-point Energies -1063.117651 Eh
Sum of electronic and thermal Energies -1063.104453 Eh
Sum of electronic and thermal Enthalpies -1063.103509 Eh
Sum of electronic and thermal Free Energies -1063.159625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7601 -1.5565 -0.0001 3.1687

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8897 -98.8162 -102.7682 7.2745 -0.0020 0.0001

Report data Creative Commons License
This HTML file Creative Commons License