GENERAL INFO

Title: 000078525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53031
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 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: -992.251311296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9630 2.6796 -0.1488 6.5391

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1837 -83.4796 -99.8256 -2.4536 0.7260 -1.9330

JOB |

Energies

Energy Value Units
SCF Done: -992.251310497 Eh
Zero-point correction 0.222777 Eh
Thermal correction to Energy 0.236602 Eh
Thermal correction to Enthalpy 0.237546 Eh
Thermal correction to Gibbs Free Energy 0.182108 Eh
Sum of electronic and zero-point Energies -992.028534 Eh
Sum of electronic and thermal Energies -992.014708 Eh
Sum of electronic and thermal Enthalpies -992.013764 Eh
Sum of electronic and thermal Free Energies -992.069202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9782 2.6450 -0.1614 6.5391

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9759 -83.9115 -99.7711 -2.8847 0.9010 -2.1633

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