GENERAL INFO

Title: 000201242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119658
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 9 N 1 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: -1142.09707065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6865 -5.2282 0.0717 5.2736

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5745 -117.6704 -121.3777 -0.0708 -0.3277 0.2741

JOB |

Energies

Energy Value Units
SCF Done: -1142.09706949 Eh
Zero-point correction 0.201967 Eh
Thermal correction to Energy 0.215728 Eh
Thermal correction to Enthalpy 0.216672 Eh
Thermal correction to Gibbs Free Energy 0.160955 Eh
Sum of electronic and zero-point Energies -1141.895102 Eh
Sum of electronic and thermal Energies -1141.881341 Eh
Sum of electronic and thermal Enthalpies -1141.880397 Eh
Sum of electronic and thermal Free Energies -1141.936115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7131 -5.2251 0.0032 5.2735

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6306 -118.7998 -121.3721 0.3682 0.0032 0.0053

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