GENERAL INFO

Title: 000074697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41934
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 N 1 O 2 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: -874.552631393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8327 0.3105 -2.9232 4.8303

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3670 -69.8595 -76.6253 0.0411 -11.8474 1.9302

JOB |

Energies

Energy Value Units
SCF Done: -874.552637494 Eh
Zero-point correction 0.147911 Eh
Thermal correction to Energy 0.159167 Eh
Thermal correction to Enthalpy 0.160111 Eh
Thermal correction to Gibbs Free Energy 0.110093 Eh
Sum of electronic and zero-point Energies -874.404726 Eh
Sum of electronic and thermal Energies -874.393471 Eh
Sum of electronic and thermal Enthalpies -874.392527 Eh
Sum of electronic and thermal Free Energies -874.442544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7223 0.3252 3.0607 4.8301

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6090 -69.7453 -77.7117 0.6108 -10.7816 -1.8071

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