GENERAL INFO

Title: 000257979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161416
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14N2O4S
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: -1348.82745474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5507 -0.6778 -3.7230 4.5636

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1816 -143.9304 -121.5989 -23.8063 10.9236 -12.7364

JOB |

Energies

Energy Value Units
SCF Done: -1348.82740562 Eh
Zero-point correction 0.255802 Eh
Thermal correction to Energy 0.276627 Eh
Thermal correction to Enthalpy 0.277571 Eh
Thermal correction to Gibbs Free Energy 0.203010 Eh
Sum of electronic and zero-point Energies -1348.571604 Eh
Sum of electronic and thermal Energies -1348.550778 Eh
Sum of electronic and thermal Enthalpies -1348.549834 Eh
Sum of electronic and thermal Free Energies -1348.624395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3141 -1.1926 -4.2040 4.5632

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6076 -142.1583 -135.6330 -24.0308 1.8654 9.9705

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