GENERAL INFO

Title: 000067569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 N 2 O 1 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: -1241.36069268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1669 -0.9651 -0.0259 1.5145

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9954 -124.7479 -127.8951 -4.9618 -8.6003 5.5234

JOB |

Energies

Energy Value Units
SCF Done: -1241.36070106 Eh
Zero-point correction 0.332856 Eh
Thermal correction to Energy 0.352902 Eh
Thermal correction to Enthalpy 0.353846 Eh
Thermal correction to Gibbs Free Energy 0.283395 Eh
Sum of electronic and zero-point Energies -1241.027845 Eh
Sum of electronic and thermal Energies -1241.007799 Eh
Sum of electronic and thermal Enthalpies -1241.006855 Eh
Sum of electronic and thermal Free Energies -1241.077306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3568 -0.6745 -0.0238 1.5154

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8697 -127.0490 -127.8920 -4.9340 -9.7793 3.5138

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