GENERAL INFO

Title: 000174125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107407
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 N 2 O 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: -1273.56966144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3498 -2.3418 -2.6011 4.8447

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7924 -107.1991 -139.9202 14.7373 12.4278 2.8295

JOB |

Energies

Energy Value Units
SCF Done: -1273.56966173 Eh
Zero-point correction 0.242684 Eh
Thermal correction to Energy 0.260477 Eh
Thermal correction to Enthalpy 0.261421 Eh
Thermal correction to Gibbs Free Energy 0.195449 Eh
Sum of electronic and zero-point Energies -1273.326978 Eh
Sum of electronic and thermal Energies -1273.309185 Eh
Sum of electronic and thermal Enthalpies -1273.308241 Eh
Sum of electronic and thermal Free Energies -1273.374213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1778 -2.6262 2.5451 4.8448

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6457 -107.3340 -141.6218 -14.7849 9.0764 1.2578

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