GENERAL INFO

Title: 000095050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61299
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 1 O 3 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: -1066.22951941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0436 -5.1852 0.4334 5.5902

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9499 -114.8852 -88.6160 9.6761 -0.9209 1.6816

JOB |

Energies

Energy Value Units
SCF Done: -1066.22951822 Eh
Zero-point correction 0.217238 Eh
Thermal correction to Energy 0.231576 Eh
Thermal correction to Enthalpy 0.232520 Eh
Thermal correction to Gibbs Free Energy 0.175077 Eh
Sum of electronic and zero-point Energies -1066.012280 Eh
Sum of electronic and thermal Energies -1065.997942 Eh
Sum of electronic and thermal Enthalpies -1065.996998 Eh
Sum of electronic and thermal Free Energies -1066.054441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0144 -5.2142 0.0568 5.5901

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6106 -113.8579 -88.5249 -10.6495 -0.0699 0.2908

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