GENERAL INFO

Title: 000000162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5263
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 N 2 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: -1044.39271196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5840 1.7187 -0.7112 2.4431

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7560 -96.6241 -95.9046 6.7041 -4.7733 2.9714

JOB |

Energies

Energy Value Units
SCF Done: -1044.39272404 Eh
Zero-point correction 0.199147 Eh
Thermal correction to Energy 0.214058 Eh
Thermal correction to Enthalpy 0.215002 Eh
Thermal correction to Gibbs Free Energy 0.157404 Eh
Sum of electronic and zero-point Energies -1044.193577 Eh
Sum of electronic and thermal Energies -1044.178666 Eh
Sum of electronic and thermal Enthalpies -1044.177722 Eh
Sum of electronic and thermal Free Energies -1044.235320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4617 1.8301 0.6955 2.4433

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0408 -98.2986 -95.7948 -5.1120 -4.8448 -3.4127

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