GENERAL INFO

Title: 000006269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3775
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: -874.552617548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1812 -0.0012 -2.9268 5.1038

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5511 -70.9982 -76.5656 -0.0029 -12.2717 -0.0031

JOB |

Energies

Energy Value Units
SCF Done: -874.552628167 Eh
Zero-point correction 0.147984 Eh
Thermal correction to Energy 0.160113 Eh
Thermal correction to Enthalpy 0.161057 Eh
Thermal correction to Gibbs Free Energy 0.108283 Eh
Sum of electronic and zero-point Energies -874.404644 Eh
Sum of electronic and thermal Energies -874.392515 Eh
Sum of electronic and thermal Enthalpies -874.391571 Eh
Sum of electronic and thermal Free Energies -874.444345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0877 -0.0001 3.0559 5.1037

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5973 -70.9982 -77.5460 0.0012 -11.2640 0.0002

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