GENERAL INFO

Title: 000223774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131534
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10N2O2S
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: -968.022587308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1776 4.5463 0.1186 4.5513

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7253 -80.8108 -86.3729 3.9752 0.4771 0.1381

JOB |

Energies

Energy Value Units
SCF Done: -968.022587645 Eh
Zero-point correction 0.171326 Eh
Thermal correction to Energy 0.185123 Eh
Thermal correction to Enthalpy 0.186067 Eh
Thermal correction to Gibbs Free Energy 0.129139 Eh
Sum of electronic and zero-point Energies -967.851262 Eh
Sum of electronic and thermal Energies -967.837465 Eh
Sum of electronic and thermal Enthalpies -967.836520 Eh
Sum of electronic and thermal Free Energies -967.893449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0339 4.5512 0.0006 4.5513

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4909 -79.9784 -86.3816 3.4830 -0.0022 0.0240

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