GENERAL INFO

Title: 000022864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16432
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 N 1 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: -1141.16338755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1704 0.5769 0.0293 1.3052

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6092 -119.9480 -115.7842 -12.5559 -0.1478 -0.2357

JOB |

Energies

Energy Value Units
SCF Done: -1141.16345270 Eh
Zero-point correction 0.194115 Eh
Thermal correction to Energy 0.207785 Eh
Thermal correction to Enthalpy 0.208729 Eh
Thermal correction to Gibbs Free Energy 0.153909 Eh
Sum of electronic and zero-point Energies -1140.969337 Eh
Sum of electronic and thermal Energies -1140.955668 Eh
Sum of electronic and thermal Enthalpies -1140.954724 Eh
Sum of electronic and thermal Free Energies -1141.009544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2221 -0.4588 0.0017 1.3054

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2507 -117.1662 -115.7768 17.3147 0.0108 -0.0012

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