GENERAL INFO

Title: 000156043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94702
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 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: -1047.31623838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0599 4.2129 0.2691 5.2139

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3576 -105.6066 -111.2116 -9.7303 0.2463 -1.1299

JOB |

Energies

Energy Value Units
SCF Done: -1047.31632624 Eh
Zero-point correction 0.226758 Eh
Thermal correction to Energy 0.239547 Eh
Thermal correction to Enthalpy 0.240491 Eh
Thermal correction to Gibbs Free Energy 0.187589 Eh
Sum of electronic and zero-point Energies -1047.089568 Eh
Sum of electronic and thermal Energies -1047.076779 Eh
Sum of electronic and thermal Enthalpies -1047.075835 Eh
Sum of electronic and thermal Free Energies -1047.128738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7679 4.4095 0.2802 5.2138

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5587 -103.6773 -111.1555 -9.8720 -0.3720 -0.7362

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