GENERAL INFO

Title: 000002328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/277
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -1120.35223031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2195 0.2546 1.3098 3.4851

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0681 -104.8201 -110.8610 -9.1219 -0.0851 5.2996

JOB |

Energies

Energy Value Units
SCF Done: -1120.35221715 Eh
Zero-point correction 0.208749 Eh
Thermal correction to Energy 0.224690 Eh
Thermal correction to Enthalpy 0.225634 Eh
Thermal correction to Gibbs Free Energy 0.165744 Eh
Sum of electronic and zero-point Energies -1120.143468 Eh
Sum of electronic and thermal Energies -1120.127527 Eh
Sum of electronic and thermal Enthalpies -1120.126583 Eh
Sum of electronic and thermal Free Energies -1120.186473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2719 0.0657 -1.1971 3.4846

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7243 -106.4499 -109.1819 8.8555 -0.7462 -5.4060

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