GENERAL INFO

Title: 000274508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169816
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18N2O2S
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: -1200.96751640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3155 -5.3727 -1.8870 5.8445

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1569 -129.5218 -120.1618 13.5636 -0.3220 -5.5901

JOB |

Energies

Energy Value Units
SCF Done: -1200.96754488 Eh
Zero-point correction 0.294557 Eh
Thermal correction to Energy 0.313425 Eh
Thermal correction to Enthalpy 0.314369 Eh
Thermal correction to Gibbs Free Energy 0.241904 Eh
Sum of electronic and zero-point Energies -1200.672988 Eh
Sum of electronic and thermal Energies -1200.654120 Eh
Sum of electronic and thermal Enthalpies -1200.653176 Eh
Sum of electronic and thermal Free Energies -1200.725641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1908 -5.3430 -2.0474 5.8445

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4022 -129.4662 -120.6002 12.4226 0.3698 -5.7279

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