GENERAL INFO

Title: 000114284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94189
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 N 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1068.94238017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9314 0.3249 -2.4529 4.6452

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5418 -77.4880 -96.1943 10.8651 3.1787 4.1627

JOB |

Energies

Energy Value Units
SCF Done: -1068.94239485 Eh
Zero-point correction 0.258265 Eh
Thermal correction to Energy 0.275564 Eh
Thermal correction to Enthalpy 0.276508 Eh
Thermal correction to Gibbs Free Energy 0.212618 Eh
Sum of electronic and zero-point Energies -1068.684130 Eh
Sum of electronic and thermal Energies -1068.666831 Eh
Sum of electronic and thermal Enthalpies -1068.665887 Eh
Sum of electronic and thermal Free Energies -1068.729777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3696 0.4182 2.4370 4.1795

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3048 -78.2492 -96.5247 -9.5822 -1.9892 4.0535

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