GENERAL INFO

Title: 000029790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22220
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 N 2 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: -1124.61666509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3334 -2.1220 2.9199 3.8480

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1552 -108.5377 -121.0109 6.4319 -4.1947 3.9588

JOB |

Energies

Energy Value Units
SCF Done: -1124.61661446 Eh
Zero-point correction 0.259138 Eh
Thermal correction to Energy 0.274744 Eh
Thermal correction to Enthalpy 0.275688 Eh
Thermal correction to Gibbs Free Energy 0.214271 Eh
Sum of electronic and zero-point Energies -1124.357477 Eh
Sum of electronic and thermal Energies -1124.341870 Eh
Sum of electronic and thermal Enthalpies -1124.340926 Eh
Sum of electronic and thermal Free Energies -1124.402343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6660 1.6944 3.0272 3.8484

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1444 -106.8366 -120.7883 5.5451 5.2431 -1.5344

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