GENERAL INFO

Title: 000014119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9569
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -988.902293734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7135 -0.2520 1.9371 3.3435

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7836 -77.3085 -96.0437 3.7675 5.0739 2.0774

JOB |

Energies

Energy Value Units
SCF Done: -988.902290676 Eh
Zero-point correction 0.169405 Eh
Thermal correction to Energy 0.182212 Eh
Thermal correction to Enthalpy 0.183156 Eh
Thermal correction to Gibbs Free Energy 0.128618 Eh
Sum of electronic and zero-point Energies -988.732886 Eh
Sum of electronic and thermal Energies -988.720079 Eh
Sum of electronic and thermal Enthalpies -988.719135 Eh
Sum of electronic and thermal Free Energies -988.773672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6123 0.3530 -2.0567 3.3434

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8233 -77.4756 -95.1539 -2.9444 -6.8816 2.8220

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