GENERAL INFO

Title: 000025431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17549
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 F 1 N 3 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: -1048.33300775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7148 0.8934 1.2829 3.1327

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9610 -92.2523 -92.9923 16.2193 9.9713 4.0823

JOB |

Energies

Energy Value Units
SCF Done: -1048.33303038 Eh
Zero-point correction 0.186611 Eh
Thermal correction to Energy 0.200407 Eh
Thermal correction to Enthalpy 0.201351 Eh
Thermal correction to Gibbs Free Energy 0.145056 Eh
Sum of electronic and zero-point Energies -1048.146419 Eh
Sum of electronic and thermal Energies -1048.132624 Eh
Sum of electronic and thermal Enthalpies -1048.131680 Eh
Sum of electronic and thermal Free Energies -1048.187975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5500 -1.7515 0.4898 3.1321

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5318 -84.3653 -96.5002 16.9204 -0.7049 -0.5849

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