GENERAL INFO

Title: 000100118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82216
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 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: -1406.46514831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4726 -1.2756 -1.8251 9.7308

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.4357 -142.1684 -141.2059 -11.3579 -1.7410 1.5063

JOB |

Energies

Energy Value Units
SCF Done: -1406.46511952 Eh
Zero-point correction 0.307036 Eh
Thermal correction to Energy 0.328044 Eh
Thermal correction to Enthalpy 0.328988 Eh
Thermal correction to Gibbs Free Energy 0.254238 Eh
Sum of electronic and zero-point Energies -1406.158083 Eh
Sum of electronic and thermal Energies -1406.137076 Eh
Sum of electronic and thermal Enthalpies -1406.136131 Eh
Sum of electronic and thermal Free Energies -1406.210882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4627 1.7234 1.4736 9.7306

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.7594 -143.5464 -141.2543 14.0661 0.5080 1.6710

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