GENERAL INFO

Title: 000176629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105744
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -1082.45535790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0635 -1.9104 -0.5215 1.9814

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6926 -89.9022 -93.0911 -0.4046 -0.7153 -8.5358

JOB |

Energies

Energy Value Units
SCF Done: -1082.45529429 Eh
Zero-point correction 0.204516 Eh
Thermal correction to Energy 0.220897 Eh
Thermal correction to Enthalpy 0.221841 Eh
Thermal correction to Gibbs Free Energy 0.159846 Eh
Sum of electronic and zero-point Energies -1082.250778 Eh
Sum of electronic and thermal Energies -1082.234398 Eh
Sum of electronic and thermal Enthalpies -1082.233454 Eh
Sum of electronic and thermal Free Energies -1082.295448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2569 1.6433 1.0772 1.9816

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8643 -84.6128 -97.8994 -1.7266 -1.4943 -5.8578

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