GENERAL INFO

Title: 000164035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100733
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -1199.97136809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4655 0.9153 1.2478 1.6160

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4100 -118.4247 -116.9575 -3.2377 3.9421 1.2266

JOB |

Energies

Energy Value Units
SCF Done: -1199.97141135 Eh
Zero-point correction 0.272608 Eh
Thermal correction to Energy 0.291396 Eh
Thermal correction to Enthalpy 0.292340 Eh
Thermal correction to Gibbs Free Energy 0.224004 Eh
Sum of electronic and zero-point Energies -1199.698803 Eh
Sum of electronic and thermal Energies -1199.680016 Eh
Sum of electronic and thermal Enthalpies -1199.679071 Eh
Sum of electronic and thermal Free Energies -1199.747408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4494 -0.1057 1.5487 1.6161

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8108 -118.4850 -116.8087 -6.0777 0.4624 -0.7751

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