GENERAL INFO

Title: 000107364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85096
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 N 2 O 2 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: -1161.93198850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4116 1.7751 -4.1647 5.6687

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7418 -115.7095 -103.3879 14.1487 -1.4475 -0.7933

JOB |

Energies

Energy Value Units
SCF Done: -1161.93192414 Eh
Zero-point correction 0.269641 Eh
Thermal correction to Energy 0.287063 Eh
Thermal correction to Enthalpy 0.288007 Eh
Thermal correction to Gibbs Free Energy 0.222031 Eh
Sum of electronic and zero-point Energies -1161.662283 Eh
Sum of electronic and thermal Energies -1161.644861 Eh
Sum of electronic and thermal Enthalpies -1161.643917 Eh
Sum of electronic and thermal Free Energies -1161.709894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5144 3.5386 -2.6942 5.6684

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6456 -112.9787 -104.6081 13.1632 2.3925 -4.0330

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