GENERAL INFO

Title: 000187806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111240
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 N 2 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: -1083.18370179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8765 -2.7850 -0.0915 2.9211

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9713 -93.8442 -110.4562 -0.0579 0.3507 0.4580

JOB |

Energies

Energy Value Units
SCF Done: -1083.18371343 Eh
Zero-point correction 0.199135 Eh
Thermal correction to Energy 0.213079 Eh
Thermal correction to Enthalpy 0.214024 Eh
Thermal correction to Gibbs Free Energy 0.157669 Eh
Sum of electronic and zero-point Energies -1082.984578 Eh
Sum of electronic and thermal Energies -1082.970634 Eh
Sum of electronic and thermal Enthalpies -1082.969690 Eh
Sum of electronic and thermal Free Energies -1083.026044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7747 2.8167 -0.0004 2.9213

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9213 -93.2548 -110.4732 -0.6051 -0.0075 -0.0050

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