GENERAL INFO

Title: 000229233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155303
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H21N3O3S
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: -1484.84903713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8558 3.1607 5.4856 6.5974

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5563 -170.9816 -153.2651 7.3717 7.9644 -6.7392

JOB |

Energies

Energy Value Units
SCF Done: -1484.84899953 Eh
Zero-point correction 0.355682 Eh
Thermal correction to Energy 0.381654 Eh
Thermal correction to Enthalpy 0.382598 Eh
Thermal correction to Gibbs Free Energy 0.295836 Eh
Sum of electronic and zero-point Energies -1484.493317 Eh
Sum of electronic and thermal Energies -1484.467346 Eh
Sum of electronic and thermal Enthalpies -1484.466401 Eh
Sum of electronic and thermal Free Energies -1484.553163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5150 2.3843 5.9622 6.5976

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1000 -169.5174 -153.7649 3.0236 12.0220 -8.7977

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