GENERAL INFO

Title: 000131773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75024
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 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: -1005.05956956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0613 -2.3921 0.3963 3.1825

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0157 -91.1694 -82.8570 6.2819 -0.9811 -2.4363

JOB |

Energies

Energy Value Units
SCF Done: -1005.05958241 Eh
Zero-point correction 0.168516 Eh
Thermal correction to Energy 0.183304 Eh
Thermal correction to Enthalpy 0.184248 Eh
Thermal correction to Gibbs Free Energy 0.125545 Eh
Sum of electronic and zero-point Energies -1004.891067 Eh
Sum of electronic and thermal Energies -1004.876278 Eh
Sum of electronic and thermal Enthalpies -1004.875334 Eh
Sum of electronic and thermal Free Energies -1004.934037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1084 -2.3624 0.3199 3.1825

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1558 -90.7430 -82.7702 5.8171 -0.7335 -3.0366

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