GENERAL INFO

Title: 000060315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45670
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 N 2 O 4 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: -1350.09521041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9472 4.1664 6.5912 8.0371

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0232 -120.4574 -140.4372 -16.8617 -12.9859 -12.4403

JOB |

Energies

Energy Value Units
SCF Done: -1350.09515071 Eh
Zero-point correction 0.280345 Eh
Thermal correction to Energy 0.302018 Eh
Thermal correction to Enthalpy 0.302962 Eh
Thermal correction to Gibbs Free Energy 0.228944 Eh
Sum of electronic and zero-point Energies -1349.814806 Eh
Sum of electronic and thermal Energies -1349.793133 Eh
Sum of electronic and thermal Enthalpies -1349.792188 Eh
Sum of electronic and thermal Free Energies -1349.866206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7556 4.8971 -6.1267 8.0375

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1305 -121.9813 -136.4552 19.0285 -12.0800 13.0551

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