GENERAL INFO

Title: 000184706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112394
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 N 2 O 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: -1274.92781055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0431 0.9163 3.7526 3.8630

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8449 -134.5000 -127.3380 2.2182 -2.8328 10.3399

JOB |

Energies

Energy Value Units
SCF Done: -1274.92785280 Eh
Zero-point correction 0.274780 Eh
Thermal correction to Energy 0.295227 Eh
Thermal correction to Enthalpy 0.296172 Eh
Thermal correction to Gibbs Free Energy 0.224323 Eh
Sum of electronic and zero-point Energies -1274.653073 Eh
Sum of electronic and thermal Energies -1274.632625 Eh
Sum of electronic and thermal Enthalpies -1274.631681 Eh
Sum of electronic and thermal Free Energies -1274.703530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5153 3.6684 -1.0938 3.8625

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5072 -126.4798 -133.0654 -0.2624 -5.9215 -10.0901

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