GENERAL INFO

Title: 000037560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25420
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 N 3 O 1 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: -1176.56262057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4104 -4.2034 0.3765 6.8617

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1259 -113.8543 -122.5218 5.7988 -0.4283 -1.7562

JOB |

Energies

Energy Value Units
SCF Done: -1176.56261440 Eh
Zero-point correction 0.221976 Eh
Thermal correction to Energy 0.238110 Eh
Thermal correction to Enthalpy 0.239054 Eh
Thermal correction to Gibbs Free Energy 0.176236 Eh
Sum of electronic and zero-point Energies -1176.340638 Eh
Sum of electronic and thermal Energies -1176.324505 Eh
Sum of electronic and thermal Enthalpies -1176.323561 Eh
Sum of electronic and thermal Free Energies -1176.386378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3490 -4.2747 0.4433 6.8616

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6538 -115.0105 -122.3790 6.1326 -0.7651 -2.1949

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