GENERAL INFO

Title: 000176429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106849
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 N 3 O 3 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: -1561.07044577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7299 3.8707 -1.8662 5.6901

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.2947 -153.7932 -173.6376 -25.6146 18.1610 9.2206

JOB |

Energies

Energy Value Units
SCF Done: -1561.07039978 Eh
Zero-point correction 0.376365 Eh
Thermal correction to Energy 0.400846 Eh
Thermal correction to Enthalpy 0.401790 Eh
Thermal correction to Gibbs Free Energy 0.321021 Eh
Sum of electronic and zero-point Energies -1560.694035 Eh
Sum of electronic and thermal Energies -1560.669554 Eh
Sum of electronic and thermal Enthalpies -1560.668610 Eh
Sum of electronic and thermal Free Energies -1560.749379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8391 -3.8741 -1.6213 5.6900

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.6311 -153.5047 -171.3875 -26.2714 -17.3243 -7.9102

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