GENERAL INFO

Title: 000026028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17231
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -1045.41235970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7780 -0.5235 -0.1342 0.9473

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9996 -97.6046 -99.6032 -4.1754 -5.4905 2.0448

JOB |

Energies

Energy Value Units
SCF Done: -1045.41238623 Eh
Zero-point correction 0.207793 Eh
Thermal correction to Energy 0.223236 Eh
Thermal correction to Enthalpy 0.224180 Eh
Thermal correction to Gibbs Free Energy 0.162521 Eh
Sum of electronic and zero-point Energies -1045.204593 Eh
Sum of electronic and thermal Energies -1045.189150 Eh
Sum of electronic and thermal Enthalpies -1045.188206 Eh
Sum of electronic and thermal Free Energies -1045.249865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7861 0.2052 0.4869 0.9472

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6419 -100.9398 -96.4166 -0.9517 7.2391 0.4891

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