GENERAL INFO

Title: 000269751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174223
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10N2O2S
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: -930.057916894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0771 4.1647 -0.6433 4.2148

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3846 -72.5693 -79.2772 3.3030 0.9919 -0.5226

JOB |

Energies

Energy Value Units
SCF Done: -930.057918270 Eh
Zero-point correction 0.166904 Eh
Thermal correction to Energy 0.179570 Eh
Thermal correction to Enthalpy 0.180514 Eh
Thermal correction to Gibbs Free Energy 0.126298 Eh
Sum of electronic and zero-point Energies -929.891014 Eh
Sum of electronic and thermal Energies -929.878349 Eh
Sum of electronic and thermal Enthalpies -929.877405 Eh
Sum of electronic and thermal Free Energies -929.931621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1621 4.1750 0.5555 4.2149

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1389 -72.9661 -79.2239 -5.7561 0.3550 0.4654

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