GENERAL INFO

Title: 000127005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67789
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 N 5 O 1 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: -1017.07934762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4067 7.6358 -1.0192 11.4025

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0583 -98.7257 -86.9928 0.8457 -2.0429 1.5401

JOB |

Energies

Energy Value Units
SCF Done: -1017.07932430 Eh
Zero-point correction 0.146906 Eh
Thermal correction to Energy 0.158250 Eh
Thermal correction to Enthalpy 0.159195 Eh
Thermal correction to Gibbs Free Energy 0.108701 Eh
Sum of electronic and zero-point Energies -1016.932418 Eh
Sum of electronic and thermal Energies -1016.921074 Eh
Sum of electronic and thermal Enthalpies -1016.920130 Eh
Sum of electronic and thermal Free Energies -1016.970624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1373 -6.8206 0.0923 11.4026

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8892 -100.8652 -86.6321 5.2336 1.9905 -0.2173

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