GENERAL INFO

Title: 000286221
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178675
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20N2O3S
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: -1391.53572198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1480 -5.3448 0.7647 5.5200

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1908 -149.8193 -136.3763 -15.8675 -9.5241 -4.7859

JOB |

Energies

Energy Value Units
SCF Done: -1391.53580700 Eh
Zero-point correction 0.337474 Eh
Thermal correction to Energy 0.361265 Eh
Thermal correction to Enthalpy 0.362209 Eh
Thermal correction to Gibbs Free Energy 0.281840 Eh
Sum of electronic and zero-point Energies -1391.198333 Eh
Sum of electronic and thermal Energies -1391.174542 Eh
Sum of electronic and thermal Enthalpies -1391.173598 Eh
Sum of electronic and thermal Free Energies -1391.253967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9116 -5.1278 0.7178 5.5194

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8766 -144.2611 -137.3634 -17.4567 -9.5624 -3.0421

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