GENERAL INFO

Title: 000099556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63412
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 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: -1122.48929232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1186 2.2837 -0.0106 6.5309

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6844 -111.5491 -117.1153 1.9959 -8.8785 -10.6798

JOB |

Energies

Energy Value Units
SCF Done: -1122.48934185 Eh
Zero-point correction 0.236210 Eh
Thermal correction to Energy 0.254118 Eh
Thermal correction to Enthalpy 0.255063 Eh
Thermal correction to Gibbs Free Energy 0.188206 Eh
Sum of electronic and zero-point Energies -1122.253132 Eh
Sum of electronic and thermal Energies -1122.235223 Eh
Sum of electronic and thermal Enthalpies -1122.234279 Eh
Sum of electronic and thermal Free Energies -1122.301136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1945 -2.0674 -0.0233 6.5305

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7240 -109.5435 -118.7634 -2.2763 8.5183 -10.3061

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