GENERAL INFO

Title: 000077403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48054
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 N 1 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: -836.396702893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0015 -1.7985 -1.2017 4.5487

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6546 -63.2683 -75.3864 6.0761 -10.1962 -3.7718

JOB |

Energies

Energy Value Units
SCF Done: -836.396715168 Eh
Zero-point correction 0.128357 Eh
Thermal correction to Energy 0.139260 Eh
Thermal correction to Enthalpy 0.140204 Eh
Thermal correction to Gibbs Free Energy 0.091226 Eh
Sum of electronic and zero-point Energies -836.268358 Eh
Sum of electronic and thermal Energies -836.257455 Eh
Sum of electronic and thermal Enthalpies -836.256511 Eh
Sum of electronic and thermal Free Energies -836.305489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7916 1.4765 -2.0339 4.5490

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9284 -61.5400 -78.2145 8.3461 8.2378 -0.8820

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