GENERAL INFO

Title: 000121168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92606
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: -836.408476953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8259 -1.9626 -0.0003 3.4406

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5850 -63.8268 -74.6875 3.1872 -0.0005 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -836.408488771 Eh
Zero-point correction 0.129486 Eh
Thermal correction to Energy 0.138628 Eh
Thermal correction to Enthalpy 0.139572 Eh
Thermal correction to Gibbs Free Energy 0.095136 Eh
Sum of electronic and zero-point Energies -836.279003 Eh
Sum of electronic and thermal Energies -836.269861 Eh
Sum of electronic and thermal Enthalpies -836.268916 Eh
Sum of electronic and thermal Free Energies -836.313353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9180 -1.8230 -0.0003 3.4407

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4206 -63.8496 -74.6879 3.5801 -0.0006 0.0012

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