GENERAL INFO

Title: 000060351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45650
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 N 1 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: -1071.90731813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6541 -4.3612 -0.8630 5.1777

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7290 -116.7141 -105.1375 -16.4560 -2.1444 -3.2300

JOB |

Energies

Energy Value Units
SCF Done: -1071.90721933 Eh
Zero-point correction 0.301595 Eh
Thermal correction to Energy 0.317245 Eh
Thermal correction to Enthalpy 0.318190 Eh
Thermal correction to Gibbs Free Energy 0.256331 Eh
Sum of electronic and zero-point Energies -1071.605624 Eh
Sum of electronic and thermal Energies -1071.589974 Eh
Sum of electronic and thermal Enthalpies -1071.589030 Eh
Sum of electronic and thermal Free Energies -1071.650888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8132 4.3467 0.0608 5.1780

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7896 -114.8356 -104.4683 16.4613 -0.7173 -0.1450

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